N-(4-methoxy-2-methylphenyl)-3-[1-(pyridin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 342181
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-16-14-18(26-2)9-10-19(16)23-21(25)11-8-17-6-5-13-24(15-17)20-7-3-4-12-22-20/h3-4,7,9-10,12,14,17H,5-6,8,11,13,15H2,1-2H3,(H,23,25)
• InChIKey: VJDIMYZHBXBDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1492653
• LogD (pH = 7.4): 3.9882
• Log P: 4.0323615
• 摩尔折射率: 105.9059 cm^3
• 极化性: 39.645927 Å^3
• 极化表面积: 54.46 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: 3.46
• LOG S: -5.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5