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

• ChemBase编号: 685856
• 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)NCc2ccc(cc2)OC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H35N3O4/c1-38-29-13-7-21(8-14-29)17-32-30(36)25-15-26(20-34(19-25)18-22-5-11-28(35)12-6-22)31(37)33-27-10-9-23-3-2-4-24(23)16-27/h5-14,16,25-26,35H,2-4,15,17-20H2,1H3,(H,32,36)(H,33,37)/t25-,26+/m0/s1
• InChIKey: SAIXOONJVLMUEC-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-[(4-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-[(4-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-(4-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.597814
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5071354
• LogD (pH = 7.4): 3.147941
• Log P: 4.273235
• 摩尔折射率: 149.8486 cm^3
• 极化性: 57.049965 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: -5.28
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7