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

• ChemBase编号: 501819
• 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(Cc3sccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cccs1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-20-14-16(22(26)24-17-4-1-2-5-17)7-8-21(20)27-18-9-11-25(12-10-18)15-19-6-3-13-28-19/h3,6-8,13-14,17-18H,1-2,4-5,9-12,15H2,(H,24,26)
• InChIKey: NLSBHJARNDACHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(2-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): 1.7313206
• LogD (pH = 7.4): 3.4975379
• Log P: 4.512798
• 摩尔折射率: 114.6679 cm^3
• 极化性: 44.302784 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: -6.05
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6