2-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 594091
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(C)CCCCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H31N5O/c1-17(2,19)15-13-23(21-20-15)14-7-11-22(12-8-14)16(24)18(3)9-5-4-6-10-18/h13-14H,4-12,19H2,1-3H3
• InChIKey: WTOOQHJUFZTVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6665395
• LogD (pH = 7.4): 0.8132196
• Log P: 2.1522174
• 摩尔折射率: 105.9023 cm^3
• 极化性: 36.999073 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.23
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3