N-(2-chlorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 734582
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H25ClN4O/c1-23-13-10-21-18(23)14-24-11-8-15(9-12-24)6-7-19(25)22-17-5-3-2-4-16(17)20/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: JAYRBBYKIKYAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2-chlorophenyl)-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2-chlorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.735712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8233815
• LogD (pH = 7.4): 2.4053533
• Log P: 2.8376424
• 摩尔折射率: 102.4193 cm^3
• 极化性: 38.9425 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6