3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 617935
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H30N4O/c1-18-6-5-7-20(16-18)25-24(29)11-10-19-12-14-28(15-13-19)17-23-26-21-8-3-4-9-22(21)27(23)2/h3-9,16,19H,10-15,17H2,1-2H3,(H,25,29)
• InChIKey: HLYMFQIYGWKXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8082509
• LogD (pH = 7.4): 3.5512176
• Log P: 4.151747
• 摩尔折射率: 118.6114 cm^3
• 极化性: 46.37837 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: 4.09
• LOG S: -5.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6