4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}morpholine

• ChemBase编号: 633057
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1CCOCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-21-16-17(22(25)24-12-14-27-15-13-24)6-7-20(21)28-19-8-10-23(11-9-19)18-4-2-3-5-18/h6-7,16,18-19H,2-5,8-15H2,1H3
• InChIKey: FHTCQXSURSRXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2437583
• LogD (pH = 7.4): 0.10350935
• Log P: 2.1189032
• 摩尔折射率: 108.795 cm^3
• 极化性: 42.176357 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.76
• LOG S: -4.39
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5