N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 439488
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(cc1)n1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-27-14-11-21(12-15-27)17-28(16-13-20-5-3-2-4-6-20)24(30)22-7-9-23(10-8-22)29-18-25-26-19-29/h2-10,18-19,21H,11-17H2,1H3
• InChIKey: IALXZUWUQDCWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6024687
• LogD (pH = 7.4): 1.0122132
• Log P: 2.5744922
• 摩尔折射率: 132.7311 cm^3
• 极化性: 46.346024 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: 2.6
• LOG S: -4.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7