2-methyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 319171
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)15-6-8-16(9-7-15)21-17-5-4-12-24(13-17)20(26)18-10-11-19(25)23(3)22-18/h6-9,14,17,21H,4-5,10-13H2,1-3H3
• InChIKey: FRMVXUPVFXRYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3180325
• LogD (pH = 7.4): 2.3855205
• Log P: 2.386453
• 摩尔折射率: 103.3594 cm^3
• 极化性: 38.861805 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.77
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3