N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 469789
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)[nH]cnc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnc[nH]1)C
• InChI: InChI=1S/C19H25ClN4O/c1-23(19(25)18-12-21-14-22-18)13-16-7-10-24(11-8-16)9-6-15-2-4-17(20)5-3-15/h2-5,12,14,16H,6-11,13H2,1H3,(H,21,22)
• InChIKey: BWXSWZKCYLFYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3H-imidazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.595524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1850679
• LogD (pH = 7.4): 0.53050905
• Log P: 1.7422358
• 摩尔折射率: 102.2036 cm^3
• 极化性: 38.73387 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6