(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 566788
• 分子式: C31H35N3O4
• 平均质量: 513.6273
• 单一同位素质量: 513.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H35N3O4/c1-38-29-8-3-2-5-24(29)17-32-30(36)25-15-26(20-34(19-25)18-21-9-13-28(35)14-10-21)31(37)33-27-12-11-22-6-4-7-23(22)16-27/h2-3,5,8-14,16,25-26,35H,4,6-7,15,17-20H2,1H3,(H,32,36)(H,33,37)/t25-,26+/m0/s1
• InChIKey: OBLIPKZIWBYBSM-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-(2-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.5900135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5279748
• LogD (pH = 7.4): 3.1824903
• Log P: 4.288648
• 摩尔折射率: 149.8486 cm^3
• 极化性: 57.05021 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 5.43
• LOG S: -5.45
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7