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

• ChemBase编号: 696436
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC2CN(C(C)C)CCC2)C)cc1
• Canonical SMILES: CC(N1CCCC(C1)CN(C(=O)c1ccc(cc1)n1cnnc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)23-10-4-5-16(12-23)11-22(3)19(25)17-6-8-18(9-7-17)24-13-20-21-14-24/h6-9,13-16H,4-5,10-12H2,1-3H3
• InChIKey: HOZRXTXRNPPRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(1-isopropyl-3-piperidinyl)methyl]-N-methyl-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): -1.9960676
• LogD (pH = 7.4): -0.673632
• Log P: 1.3762977
• 摩尔折射率: 112.4321 cm^3
• 极化性: 38.57912 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5