4-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 630286
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)N2C(CCN3CCOCC3)CCCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-20-7-5-18(6-8-20)22(10-11-22)21(25)24-12-3-2-4-19(24)9-13-23-14-16-27-17-15-23/h5-8,19H,2-4,9-17H2,1H3
• InChIKey: NIJSXKJBHAYMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-[2-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8831305
• LogD (pH = 7.4): 2.31912
• Log P: 2.499244
• 摩尔折射率: 106.4889 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6