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

• ChemBase编号: 836196
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1cscc1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N2O3S/c1-25(16-18-11-14-30-17-18)24(27)22-15-21(28-2)7-8-23(22)29-20-9-12-26(13-10-20)19-5-3-4-6-19/h7-8,11,14-15,17,19-20H,3-6,9-10,12-13,16H2,1-2H3
• InChIKey: AMKCPYKLLKYJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.469594
• LogD (pH = 7.4): 1.7905505
• Log P: 3.8423188
• 摩尔折射率: 121.4389 cm^3
• 极化性: 46.764908 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.96
• LOG S: -4.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6