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

• ChemBase编号: 389715
• 分子式: C33H40N4O3
• 平均质量: 540.6957
• 单一同位素质量: 540.31004116
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCN1CCOCC1
• InChI: InChI=1S/C33H40N4O3/c38-32(34-12-13-36-14-16-40-17-15-36)29-19-30(33(39)35-31-11-10-26-6-3-7-28(26)20-31)23-37(22-29)21-24-8-9-25-4-1-2-5-27(25)18-24/h1-2,4-5,8-11,18,20,29-30H,3,6-7,12-17,19,21-23H2,(H,34,38)(H,35,39)/t29-,30+/m0/s1
• InChIKey: ZAWSOECREMGNGP-XZWHSSHBSA-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-(morpholin-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-(morpholin-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-(4-morpholinyl)ethyl]-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.263813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12543865
• LogD (pH = 7.4): 2.19686
• Log P: 4.1706543
• 摩尔折射率: 160.3357 cm^3
• 极化性: 62.562 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.12
• LOG S: -4.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8