N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 416767
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(C(NC(=O)CCc2ccncc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-17-7-5-16(6-8-17)19(15-3-4-15)21-18(22)9-2-14-10-12-20-13-11-14/h5-8,10-13,15,19H,2-4,9H2,1H3,(H,21,22)
• InChIKey: SPNJBLMQTZCLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.1929865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5452042
• LogD (pH = 7.4): 2.660029
• Log P: 2.66177
• 摩尔折射率: 89.2166 cm^3
• 极化性: 34.907455 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.0
• LOG S: -1.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7