(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 733493
• 分子式: C32H35N5O2
• 平均质量: 521.6526
• 单一同位素质量: 521.27907539
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2nc[nH]c2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1nc[nH]c1
• InChI: InChI=1S/C32H35N5O2/c38-31(34-13-12-30-17-33-21-35-30)27-15-28(32(39)36-29-11-10-24-6-3-7-26(24)16-29)20-37(19-27)18-22-8-9-23-4-1-2-5-25(23)14-22/h1-2,4-5,8-11,14,16-17,21,27-28H,3,6-7,12-13,15,18-20H2,(H,33,35)(H,34,38)(H,36,39)/t27-,28+/m0/s1
• InChIKey: RYEQJOHRBYELFF-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(1H-imidazol-4-yl)ethyl]-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 13.072768
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16222665
• LogD (pH = 7.4): 2.2906947
• Log P: 4.294998
• 摩尔折射率: 154.9867 cm^3
• 极化性: 60.114883 Å^3

Provided by Chembridge

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3
• Log P: 5.21
• LOG S: -5.97