N-[(3-chlorophenyl)methyl]-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 755202
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)C1NCC=C1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C1C=CCN1
• InChI: InChI=1S/C20H26ClN3O2/c21-17-4-1-3-16(13-17)14-23-19(25)7-6-15-8-11-24(12-9-15)20(26)18-5-2-10-22-18/h1-5,13,15,18,22H,6-12,14H2,(H,23,25)
• InChIKey: WQBHCKMHBBFTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.851173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1479037
• LogD (pH = 7.4): 0.22157004
• Log P: 1.9446934
• 摩尔折射率: 104.1828 cm^3
• 极化性: 40.219963 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6