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

• ChemBase编号: 784414
• 分子式: C33H36N4O3
• 平均质量: 536.66394
• 单一同位素质量: 536.27874103
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H36N4O3/c38-29-12-8-22(9-13-29)19-37-20-26(32(39)34-15-14-25-18-35-31-7-2-1-6-30(25)31)16-27(21-37)33(40)36-28-11-10-23-4-3-5-24(23)17-28/h1-2,6-13,17-18,26-27,35,38H,3-5,14-16,19-21H2,(H,34,39)(H,36,40)/t26-,27+/m0/s1
• InChIKey: JRPIQLAVYPYECV-RRPNLBNLSA-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-(1H-indol-3-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-[2-(1H-indol-3-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-[2-(1H-indol-3-yl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.59225
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0668764
• LogD (pH = 7.4): 3.7174501
• Log P: 4.829294
• 摩尔折射率: 159.2269 cm^3
• 极化性: 61.60098 Å^3
• 极化表面积: 97.46 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: 4
• 质子供体: 4
• Log P: 5.76
• LOG S: -6.43
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 8