4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}morpholine

• ChemBase编号: 429975
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(C(=O)N2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-19-6-7-21(20(16-19)22(25)24-12-14-27-15-13-24)28-18-8-10-23(11-9-18)17-4-2-3-5-17/h6-7,16-18H,2-5,8-15H2,1H3
• InChIKey: KSJUTKIJYYIMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2537957
• LogD (pH = 7.4): 0.06723117
• Log P: 2.1189032
• 摩尔折射率: 108.795 cm^3
• 极化性: 42.17665 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: 2.66
• LOG S: -4.3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5