N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 620558
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(n[nH]c1C)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H33N5O/c1-16-20-17(22-21-16)9-10-18(25)23(2)15-19(11-5-3-6-12-19)24-13-7-4-8-14-24/h3-15H2,1-2H3,(H,20,21,22)
• InChIKey: MOKXDQLLYYHLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.047626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4239932
• LogD (pH = 7.4): -0.24398787
• Log P: 1.0474811
• 摩尔折射率: 101.5584 cm^3
• 极化性: 38.758907 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6