4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 632691
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)NC1CCNC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC1CCNC1
• InChI: InChI=1S/C22H33N3O3/c1-27-21-14-16(22(26)24-17-8-11-23-15-17)6-7-20(21)28-19-9-12-25(13-10-19)18-4-2-3-5-18/h6-7,14,17-19,23H,2-5,8-13,15H2,1H3,(H,24,26)
• InChIKey: LBWREEQSGNUHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(pyrrolidin-3-yl)benzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.783761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.89815
• LogD (pH = 7.4): -3.129998
• Log P: 1.6975261
• 摩尔折射率: 110.1148 cm^3
• 极化性: 43.0034 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.96
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6