N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase编号: 557692
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1(CC(NC(=O)CCc2cc(c(cc2)OC)OC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CCCN(C2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C23H29ClN2O3/c1-28-21-11-7-17(14-22(21)29-2)8-12-23(27)25-20-4-3-13-26(16-20)15-18-5-9-19(24)10-6-18/h5-7,9-11,14,20H,3-4,8,12-13,15-16H2,1-2H3,(H,25,27)
• InChIKey: HPRWVGITFBBFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8862295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2361019
• LogD (pH = 7.4): 3.7442808
• Log P: 3.9696805
• 摩尔折射率: 116.2596 cm^3
• 极化性: 45.396397 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6