1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}pyrrolidin-3-amine

• ChemBase编号: 858136
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(C(=O)N2CC(CC2)N)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC(C1)N)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-27-19-6-7-21(20(14-19)22(26)25-11-8-16(23)15-25)28-18-9-12-24(13-10-18)17-4-2-3-5-17/h6-7,14,16-18H,2-5,8-13,15,23H2,1H3
• InChIKey: STTBUBXANRTVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}pyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}pyrrolidin-3-amine
• 别名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.859063
• LogD (pH = 7.4): -2.507616
• Log P: 1.4886217
• 摩尔折射率: 110.2369 cm^3
• 极化性: 43.003498 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 5