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

• ChemBase编号: 740992
• 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(CCNCC2)C)CC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-18(5-7-19-8-6-18)17(25)20-12-14-3-9-23(10-4-14)15-11-16(24)22(2)21-13-15/h11,13-14,19H,3-10,12H2,1-2H3,(H,20,25)
• InChIKey: SIBORLRYFJMBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4723759
• LogD (pH = 7.4): -2.867782
• Log P: -0.24745625
• 摩尔折射率: 99.128 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: -0.4
• LOG S: -2.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4