5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 517121
• 分子式: C23H29ClN2O2S
• 平均质量: 433.00656
• 单一同位素质量: 432.16382686
• SMILES: c1(C(=O)N(Cc2sccc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1cccs1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H29ClN2O2S/c1-25(16-20-7-4-14-29-20)23(27)21-15-17(24)8-9-22(21)28-19-10-12-26(13-11-19)18-5-2-3-6-18/h4,7-9,14-15,18-19H,2-3,5-6,10-13,16H2,1H3
• InChIKey: CLJRIUTVDNBXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3702469
• LogD (pH = 7.4): 2.7084484
• Log P: 4.736474
• 摩尔折射率: 119.5646 cm^3
• 极化性: 46.116833 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.69
• LOG S: -5.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6