4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 830104
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)N[C@@H](c2ccc(cc2)OC)C)CC1)C(N)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C20H30N6O2/c1-14(15-5-7-17(28-4)8-6-15)22-19(27)25-11-9-16(10-12-25)26-13-18(23-24-26)20(2,3)21/h5-8,13-14,16H,9-12,21H2,1-4H3,(H,22,27)/t14-/m1/s1
• InChIKey: SRTGSCUXPSAVSF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: 4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.494728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4625434
• LogD (pH = 7.4): 0.0172107
• Log P: 1.3562083
• 摩尔折射率: 119.2671 cm^3
• 极化性: 41.770844 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.38
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5