N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 634198
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(cnnc1)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCn1cnnc1
• InChI: InChI=1S/C18H31N5O/c1-21(17(24)8-13-22-15-19-20-16-22)14-18(9-4-2-5-10-18)23-11-6-3-7-12-23/h15-16H,2-14H2,1H3
• InChIKey: HTNUVBHUBNHJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3727248
• LogD (pH = 7.4): -1.3070472
• Log P: 1.0654557
• 摩尔折射率: 97.5902 cm^3
• 极化性: 37.00665 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.59
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6