N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 495668
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-17-4-2-6-20(14-17)24-21(26)8-7-18-9-12-25(13-10-18)22(27)15-19-5-3-11-23-16-19/h2-6,11,14,16,18H,7-10,12-13,15H2,1H3,(H,24,26)
• InChIKey: IYMLUUAYMKMNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-[1-(3-pyridinylacetyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6067014
• LogD (pH = 7.4): 2.6865883
• Log P: 2.6877353
• 摩尔折射率: 107.7008 cm^3
• 极化性: 40.87787 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6