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

• ChemBase编号: 369442
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2ncccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-25(16-12-19-8-2-4-13-23-19)21(27)11-10-18-7-6-15-26(17-18)22(28)20-9-3-5-14-24-20/h2-5,8-9,13-14,18H,6-7,10-12,15-17H2,1H3
• InChIKey: YXXJWIIBAMDOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-[1-(2-pyridinylcarbonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6453563
• LogD (pH = 7.4): 1.6887609
• Log P: 1.6893455
• 摩尔折射率: 108.1304 cm^3
• 极化性: 41.700092 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -4.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7