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

• ChemBase编号: 642213
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(C(=O)NC2CCNC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCNC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-19-6-7-21(20(14-19)22(26)24-16-8-11-23-15-16)28-18-9-12-25(13-10-18)17-4-2-3-5-17/h6-7,14,16-18,23H,2-5,8-13,15H2,1H3,(H,24,26)
• InChIKey: MUMODIBIDJGFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrrolidin-3-yl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.817495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.908218
• LogD (pH = 7.4): -3.16642
• Log P: 1.6975261
• 摩尔折射率: 110.1148 cm^3
• 极化性: 43.003696 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: 2.05
• LOG S: -3.78
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6