(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 731180
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C32H37N3O2/c36-31(33-18-16-24-8-3-1-4-9-24)28-20-29(23-35(22-28)19-17-25-10-5-2-6-11-25)32(37)34-30-15-14-26-12-7-13-27(26)21-30/h1-6,8-11,14-15,21,28-29H,7,12-13,16-20,22-23H2,(H,33,36)(H,34,37)/t28-,29+/m0/s1
• InChIKey: ABQLUWSEBUIUID-URLMMPGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N',1-bis(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.268221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3000216
• LogD (pH = 7.4): 3.5921705
• Log P: 5.682829
• 摩尔折射率: 150.9145 cm^3
• 极化性: 57.569546 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.76
• LOG S: -7.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9