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

• ChemBase编号: 506145
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: N1=C(C(=O)N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)C1CCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O2/c22-18-3-1-15(2-4-18)13-25-10-7-17(14-25)16-8-11-26(12-9-16)21(28)19-5-6-20(27)24-23-19/h1-4,16-17H,5-14H2,(H,24,27)
• InChIKey: YIPKDYJLAAVNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.643314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95416117
• LogD (pH = 7.4): 0.634596
• Log P: 2.2516837
• 摩尔折射率: 109.8824 cm^3
• 极化性: 42.314777 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.76
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4