N-[(3-chlorophenyl)methyl]-3-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 499277
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H26ClN3O2/c1-24-11-3-6-19(24)21(27)25-12-9-16(10-13-25)7-8-20(26)23-15-17-4-2-5-18(22)14-17/h2-6,11,14,16H,7-10,12-13,15H2,1H3,(H,23,26)
• InChIKey: FVHHSVNZNSNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.735238
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9463315
• LogD (pH = 7.4): 2.9463315
• Log P: 2.9463315
• 摩尔折射率: 108.1571 cm^3
• 极化性: 41.151016 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.99
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6