3-chloro-N-(2-methoxyethyl)-4-({1-[(4-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 668228
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(cc3)OC)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29ClN2O4/c1-28-14-11-25-23(27)18-5-8-22(21(24)15-18)30-20-9-12-26(13-10-20)16-17-3-6-19(29-2)7-4-17/h3-8,15,20H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: SPCSAYAKPQITAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(4-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(4-methoxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-4-{[1-(4-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5008386
• LogD (pH = 7.4): 2.2716196
• Log P: 3.040568
• 摩尔折射率: 118.8715 cm^3
• 极化性: 45.90685 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.67
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7