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

• ChemBase编号: 625206
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(CN2CCCC2)C)CC1)C
• Canonical SMILES: O=C(C(CN1CCCC1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O2/c1-15(14-23-7-3-4-8-23)19(26)20-12-16-5-9-24(10-6-16)17-11-18(25)22(2)21-13-17/h11,13,15-16H,3-10,12,14H2,1-2H3,(H,20,26)
• InChIKey: SWSWPOMBIIVDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyrrolidin-1-yl)propanamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-(1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.741514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2780552
• LogD (pH = 7.4): -2.2782154
• Log P: 0.17024653
• 摩尔折射率: 104.4393 cm^3
• 极化性: 39.114304 Å^3
• 极化表面积: 68.25 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: 0.05
• LOG S: -3.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6