N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 543772
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: N1=C(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)CCC(=O)N1C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22-17(24)9-8-16(21-22)18(25)20-15-3-2-10-23(12-15)11-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)
• InChIKey: PCWZGHVTGBYGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33793274
• LogD (pH = 7.4): 1.7971162
• Log P: 1.990431
• 摩尔折射率: 97.4256 cm^3
• 极化性: 37.52728 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: 3.26
• LOG S: -4.05
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4