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

• ChemBase编号: 582228
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(OC)cccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H31ClN2O3/c1-30-23-9-5-2-6-19(23)17-28-14-12-21(13-15-28)31-24-11-10-18(16-22(24)26)25(29)27-20-7-3-4-8-20/h2,5-6,9-11,16,20-21H,3-4,7-8,12-15,17H2,1H3,(H,27,29)
• InChIKey: PQCDUOANICKGOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0505593
• LogD (pH = 7.4): 3.8042204
• Log P: 4.4422455
• 摩尔折射率: 124.2412 cm^3
• 极化性: 48.157166 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6