N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 501580
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H27ClN4O/c1-24-12-10-22-19(24)15-25-11-4-5-16(14-25)8-9-20(26)23-13-17-6-2-3-7-18(17)21/h2-3,6-7,10,12,16H,4-5,8-9,11,13-15H2,1H3,(H,23,26)
• InChIKey: VHTIWXOJWOARBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.770062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8395731
• LogD (pH = 7.4): 2.325883
• Log P: 2.622501
• 摩尔折射率: 105.3965 cm^3
• 极化性: 40.780914 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 50.16 Å^2