5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

• ChemBase编号: 373045
• 分子式: C22H28ClN3O2S
• 平均质量: 433.99462
• 单一同位素质量: 433.15907583
• SMILES: c1(C(=O)NCc2nc(cs2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1scc(n1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O2S/c1-15-14-29-21(25-15)13-24-22(27)19-12-16(23)6-7-20(19)28-18-8-10-26(11-9-18)17-4-2-3-5-17/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,24,27)
• InChIKey: VGYDLEMJFIVOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.411428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.096657485
• LogD (pH = 7.4): 1.4344538
• Log P: 3.463246
• 摩尔折射率: 116.9049 cm^3
• 极化性: 45.176815 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6