4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-cycloheptylpiperidine-1-carboxamide

• ChemBase编号: 508199
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nnn(c1)CC1CCN(C(=O)NC2CCCCCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)NC1CCCCCC1
• InChI: InChI=1S/C19H34N6O/c1-19(2,20)17-14-25(23-22-17)13-15-9-11-24(12-10-15)18(26)21-16-7-5-3-4-6-8-16/h14-16H,3-13,20H2,1-2H3,(H,21,26)
• InChIKey: FEZMUYASJXLOOX-UHFFFAOYSA-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]methyl}-N-cycloheptylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}-N-cycloheptylpiperidine-1-carboxamide
• 别名: 4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-cycloheptylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7424443
• LogD (pH = 7.4): 0.7359543
• Log P: 2.0772715
• 摩尔折射率: 114.2057 cm^3
• 极化性: 39.900906 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.38
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4