N-[(3-chlorophenyl)methyl]-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide

• ChemBase编号: 411243
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C24H29ClN2O3/c1-30-23(20-7-3-2-4-8-20)24(29)27-14-12-18(13-15-27)10-11-22(28)26-17-19-6-5-9-21(25)16-19/h2-9,16,18,23H,10-15,17H2,1H3,(H,26,28)
• InChIKey: HMHKPOBPYXCLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6309037
• LogD (pH = 7.4): 3.6309037
• Log P: 3.6309037
• 摩尔折射率: 118.7649 cm^3
• 极化性: 46.257343 Å^3
• 极化表面积: 58.64 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: 4.98
• LOG S: -5.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7