4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}morpholine

• ChemBase编号: 666644
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-20-8-6-18(7-9-20)22(10-2-3-11-22)21(25)24-12-4-5-19(17-24)23-13-15-27-16-14-23/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: VYFLELOMTAIHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-3-yl}morpholine
• 别名: 4-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6779727
• LogD (pH = 7.4): 2.8081052
• Log P: 2.883853
• 摩尔折射率: 106.2245 cm^3
• 极化性: 41.706085 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4