N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 767768
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1)CCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CCc1nncn1C
• InChI: InChI=1S/C20H29N5O/c1-23(20(26)9-8-19-22-21-16-24(19)2)14-18-10-12-25(13-11-18)15-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3
• InChIKey: CBGOIMHVXHMRRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.276746
• LogD (pH = 7.4): -0.6775502
• Log P: 0.9182172
• 摩尔折射率: 105.957 cm^3
• 极化性: 39.877983 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7