1-({[(1S,2S)-2-(benzyloxy)cyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 548314
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N[C@@H]1[C@@H](OCc2ccccc2)CCCC1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1OCc1ccccc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H31N3O3/c22-21(26)17-10-12-24(13-11-17)14-20(25)23-18-8-4-5-9-19(18)27-15-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H2,22,26)(H,23,25)/t18-,19-/m0/s1
• InChIKey: CLEVAYDWHFLAMC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(1S,2S)-2-(benzyloxy)cyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(1S,2S)-2-(benzyloxy)cyclohexyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.346528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35246187
• LogD (pH = 7.4): 1.1905056
• Log P: 1.4430208
• 摩尔折射率: 104.7352 cm^3
• 极化性: 41.127266 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7