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

• ChemBase编号: 600325
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2nc[nH]c2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1nc[nH]c1
• InChI: InChI=1S/C29H35N5O2/c35-28(31-13-11-27-17-30-20-32-27)24-15-25(19-34(18-24)14-12-21-5-2-1-3-6-21)29(36)33-26-10-9-22-7-4-8-23(22)16-26/h1-3,5-6,9-10,16-17,20,24-25H,4,7-8,11-15,18-19H2,(H,30,32)(H,31,35)(H,33,36)/t24-,25+/m0/s1
• InChIKey: RKCDTVYPCXFQNF-LOSJGSFVSA-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-(2-phenylethyl)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-(2-phenylethyl)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-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.072868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.577725
• LogD (pH = 7.4): 1.451497
• Log P: 3.5941825
• 摩尔折射率: 143.2915 cm^3
• 极化性: 54.355343 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.36
• LOG S: -5.86
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9