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

• ChemBase编号: 750040
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(C(=O)NCc2nc(cs2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1scc(n1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N3O3S/c1-16-15-30-22(25-16)14-24-23(27)20-13-19(28-2)7-8-21(20)29-18-9-11-26(12-10-18)17-5-3-4-6-17/h7-8,13,15,17-18H,3-6,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: XSRGUQKAIFASSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.434302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6715434
• LogD (pH = 7.4): 0.6490106
• Log P: 2.7015302
• 摩尔折射率: 118.5633 cm^3
• 极化性: 45.820927 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.42
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6