4-{1-[1-(3-chloro-5-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 404625
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(c1cc(cc(c1)OC)Cl)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H27ClN2O3/c1-14(21-7-9-25-10-8-21)15-3-5-22(6-4-15)19(23)16-11-17(20)13-18(12-16)24-2/h11-15H,3-10H2,1-2H3
• InChIKey: ZLNKUDMKJFITRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-chloro-5-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-chloro-5-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(3-chloro-5-methoxybenzoyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1894344
• LogD (pH = 7.4): 1.5839754
• Log P: 2.403093
• 摩尔折射率: 99.9602 cm^3
• 极化性: 38.585716 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: 2.59
• LOG S: -4.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4