N-[(1-benzylpiperidin-4-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368014
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H28ClN5O/c1-28(15-20-11-13-29(14-12-20)16-19-7-3-2-4-8-19)24(31)23-18-30(27-26-23)17-21-9-5-6-10-22(21)25/h2-10,18,20H,11-17H2,1H3
• InChIKey: MBOPFHPMFNFANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 136.1173 cm^3
• 极化性: 47.44489 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0496814
• LogD (pH = 7.4): 2.6487055
• Log P: 4.2444706

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.0