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

• ChemBase编号: 700237
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H27ClN2O2/c1-14-3-4-17(13-18(14)20)19(23)22-7-5-16(6-8-22)15(2)21-9-11-24-12-10-21/h3-4,13,15-16H,5-12H2,1-2H3
• InChIKey: RISVDIODQKWPLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48165822
• LogD (pH = 7.4): 2.255068
• Log P: 3.0741858
• 摩尔折射率: 98.5382 cm^3
• 极化性: 37.811752 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.69