4-{1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 627436
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)C(N1CCOCC1)C)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-14(21-9-11-25-12-10-21)15-5-7-22(8-6-15)19(23)17-13-16(20)3-4-18(17)24-2/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: DAXQDNYPESDKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(5-chloro-2-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): -0.18943435
• LogD (pH = 7.4): 1.5839754
• Log P: 2.403093
• 摩尔折射率: 99.9602 cm^3
• 极化性: 38.57858 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: 2.16
• LOG S: -3.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4