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

• ChemBase编号: 727848
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(CNCCC2)C)CC1)C
• Canonical SMILES: O=C(C1(C)CCCNC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-18(6-3-7-19-13-18)17(25)20-11-14-4-8-23(9-5-14)15-10-16(24)22(2)21-12-15/h10,12,14,19H,3-9,11,13H2,1-2H3,(H,20,25)
• InChIKey: WWFGUNCQSWCMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2936802
• LogD (pH = 7.4): -2.3986218
• Log P: -0.09154879
• 摩尔折射率: 98.974 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.74
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4