1-({benzyl[(1R,2R)-2-hydroxycyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 526705
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N(C(=O)CN1CCC(C(=O)N)CC1)([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)CN1CCC(CC1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c22-21(27)17-10-12-23(13-11-17)15-20(26)24(14-16-6-2-1-3-7-16)18-8-4-5-9-19(18)25/h1-3,6-7,17-19,25H,4-5,8-15H2,(H2,22,27)/t18-,19-/m1/s1
• InChIKey: JUXDMGULZUZNCB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-({benzyl[(1R,2R)-2-hydroxycyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({benzyl[(1R,2R)-2-hydroxycyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{benzyl[(1R*,2R*)-2-hydroxycyclohexyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.564012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0048387
• LogD (pH = 7.4): 0.64758223
• Log P: 1.0235704
• 摩尔折射率: 104.8807 cm^3
• 极化性: 41.056793 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 0.59
• LOG S: -2.43
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6