3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 349076
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H26N4O2/c1-16-5-4-7-20(26)24(16)14-10-19(25)22-17-8-12-23(13-9-17)15-18-6-2-3-11-21-18/h2-7,11,17H,8-10,12-15H2,1H3,(H,22,25)
• InChIKey: MRBAPMXRGZYAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.536507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5043106
• LogD (pH = 7.4): -0.019947458
• Log P: 0.18941888
• 摩尔折射率: 103.6486 cm^3
• 极化性: 39.053345 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6