1-(2-hydroxyethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 366487
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(N2CC(CNC(=O)C3CCN(CC3)CCO)CC2)cnn(c1=O)C
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-17(25)10-16(12-20-21)23-7-2-14(13-23)11-19-18(26)15-3-5-22(6-4-15)8-9-24/h10,12,14-15,24H,2-9,11,13H2,1H3,(H,19,26)
• InChIKey: HRRIPTILEVCRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.362792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5632067
• LogD (pH = 7.4): -2.8686812
• Log P: -1.5135366
• 摩尔折射率: 101.5142 cm^3
• 极化性: 37.92272 Å^3
• 极化表面积: 88.48 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: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.09
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6