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

• ChemBase编号: 398209
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1(Cc2ccc(Cl)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H30ClN3O/c1-22(2)14-11-21-19(24)8-5-16-9-12-23(13-10-16)15-17-3-6-18(20)7-4-17/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,21,24)
• InChIKey: SMYQHJKCNYZZQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.065521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.010978
• LogD (pH = 7.4): 0.50353765
• Log P: 2.660346
• 摩尔折射率: 101.7015 cm^3
• 极化性: 39.659073 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7