1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 635745
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCc1ccncc1
• InChI: InChI=1S/C22H28N2O/c1-18-5-2-3-7-21(18)10-8-20-6-4-16-24(17-20)22(25)11-9-19-12-14-23-15-13-19/h2-3,5,7,12-15,20H,4,6,8-11,16-17H2,1H3
• InChIKey: SMMCKWUMPHZVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1134357
• LogD (pH = 7.4): 4.2282605
• Log P: 4.2300014
• 摩尔折射率: 102.3771 cm^3
• 极化性: 39.63034 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.81
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6