N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 528441
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCc2cnccc2)CC1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O2/c1-23-19(26)11-17(14-22-23)24-9-6-16(7-10-24)13-21-18(25)5-4-15-3-2-8-20-12-15/h2-3,8,11-12,14,16H,4-7,9-10,13H2,1H3,(H,21,25)
• InChIKey: WNCSBLIMHKYCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.43735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06227439
• LogD (pH = 7.4): 0.1528654
• Log P: 0.15418762
• 摩尔折射率: 101.3614 cm^3
• 极化性: 37.804253 Å^3
• 极化表面积: 77.9 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: -0.52
• LOG S: -1.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6