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

• ChemBase编号: 488123
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: [C@H]1(C(=O)NC2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O3/c33-27-13-9-20(10-14-27)17-32-18-23(28(34)30-25-7-2-1-3-8-25)15-24(19-32)29(35)31-26-12-11-21-5-4-6-22(21)16-26/h9-14,16,23-25,33H,1-8,15,17-19H2,(H,30,34)(H,31,35)/t23-,24+/m0/s1
• InChIKey: ODMUQIVMDNVOLN-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.583514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7795551
• LogD (pH = 7.4): 3.4455752
• Log P: 4.534193
• 摩尔折射率: 139.787 cm^3
• 极化性: 53.420525 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 5.71
• LOG S: -5.81
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6