4-(4-chlorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}butanamide

• ChemBase编号: 354943
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)CCCc2ccc(Cl)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-28-22-8-2-6-19(15-22)16-26-14-4-7-21(17-26)25-23(27)9-3-5-18-10-12-20(24)13-11-18/h2,6,8,10-13,15,21H,3-5,7,9,14,16-17H2,1H3,(H,25,27)
• InChIKey: UAUXSBPBWJVMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}butanamide
• 别名: 4-(4-chlorophenyl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.056062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3291717
• LogD (pH = 7.4): 4.05152
• Log P: 4.5719204
• 摩尔折射率: 114.3974 cm^3
• 极化性: 44.719185 Å^3
• 极化表面积: 41.57 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: 4.96
• LOG S: -4.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7