1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 647097
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-26-21-8-2-5-18(15-21)9-10-20-7-4-14-24(17-20)22(25)12-11-19-6-3-13-23-16-19/h2-3,5-6,8,13,15-16,20H,4,7,9-12,14,17H2,1H3
• InChIKey: CXCSBKBBQKVZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4669971
• LogD (pH = 7.4): 3.5575867
• Log P: 3.558909
• 摩尔折射率: 103.7991 cm^3
• 极化性: 40.364853 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6