2-(3-chlorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 326674
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21ClN2O2/c20-17-6-1-4-15(10-17)11-19(23)22-9-3-7-18(13-22)24-14-16-5-2-8-21-12-16/h1-2,4-6,8,10,12,18H,3,7,9,11,13-14H2
• InChIKey: FTCRPYWZHPIAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(3-chlorophenyl)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7206898
• LogD (pH = 7.4): 2.7800126
• Log P: 2.780838
• 摩尔折射率: 94.4964 cm^3
• 极化性: 36.78541 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5