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

• ChemBase编号: 565774
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCc1nncn1C
• InChI: InChI=1S/C19H33N5O/c1-22(18(25)10-9-17-21-20-16-23(17)2)15-19(11-5-3-6-12-19)24-13-7-4-8-14-24/h16H,3-15H2,1-2H3
• InChIKey: UYHLQYQYMXUHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1396916
• LogD (pH = 7.4): -1.0741147
• Log P: 1.298387
• 摩尔折射率: 102.1402 cm^3
• 极化性: 38.76649 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: 1.85
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6