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

• ChemBase编号: 794288
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(C(=O)N2C[C@@H](CC2)O)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC[C@H](C1)O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-6-7-21(20(14-19)22(26)24-11-8-17(25)15-24)28-18-9-12-23(13-10-18)16-4-2-3-5-16/h6-7,14,16-18,25H,2-5,8-13,15H2,1H3/t17-/m1/s1
• InChIKey: AEFLCRVWPZFPRS-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.777211
• LogD (pH = 7.4): -0.45622668
• Log P: 1.5955036
• 摩尔折射率: 108.5794 cm^3
• 极化性: 42.104992 Å^3
• 极化表面积: 62.24 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: 2.07
• LOG S: -3.8
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5