3-chloro-N-cyclopentyl-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 623201
• 分子式: C22H27ClN2O2S
• 平均质量: 418.97998
• 单一同位素质量: 418.14817679
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cscc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cscc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-20-13-17(22(26)24-18-3-1-2-4-18)5-6-21(20)27-19-7-10-25(11-8-19)14-16-9-12-28-15-16/h5-6,9,12-13,15,18-19H,1-4,7-8,10-11,14H2,(H,24,26)
• InChIKey: FNERPXAFOGRTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-thienylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8034433
• LogD (pH = 7.4): 3.5762725
• Log P: 4.3803587
• 摩尔折射率: 114.8838 cm^3
• 极化性: 44.30018 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6