3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 770762
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H29N5O2/c1-26(14-11-19-6-2-3-12-24-19)21(28)10-7-17-5-4-13-27(16-17)22(29)18-8-9-20(23)25-15-18/h2-3,6,8-9,12,15,17H,4-5,7,10-11,13-14,16H2,1H3,(H2,23,25)
• InChIKey: AOIJUBLZXCWSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(6-aminopyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(6-aminopyridin-3-yl)carbonyl]piperidin-3-yl}-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.55
• LOG S: -1.25
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.84018964
• LogD (pH = 7.4): 1.0654995
• Log P: 1.0690267
• 摩尔折射率: 113.5163 cm^3
• 极化性: 42.839203 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1