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

• ChemBase编号: 371085
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: c1(C(=O)NCc2sc(cc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccc(s1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N2O3S/c1-17-7-9-21(30-17)16-25-24(27)22-15-20(28-2)8-10-23(22)29-19-11-13-26(14-12-19)18-5-3-4-6-18/h7-10,15,18-19H,3-6,11-14,16H2,1-2H3,(H,25,27)
• InChIKey: XUBPIFDKMMHKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0240046
• LogD (pH = 7.4): 2.3443773
• Log P: 4.396943
• 摩尔折射率: 121.3826 cm^3
• 极化性: 46.688004 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6