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

• ChemBase编号: 539191
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1(c(nnc1)C)CCN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)CCn1cnnc1C)C
• InChI: InChI=1S/C20H36N6O/c1-17-22-21-16-26(17)14-13-25-10-4-5-18(15-25)6-7-20(27)24(3)19-8-11-23(2)12-9-19/h16,18-19H,4-15H2,1-3H3
• InChIKey: WRKYTTLJWHKTNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.323617
• LogD (pH = 7.4): -2.9224687
• Log P: -0.28884038
• 摩尔折射率: 111.1332 cm^3
• 极化性: 42.05836 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.42
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7