N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 685670
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1=C(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-24(22(28)20-10-11-21(27)25(2)23-20)15-18-5-4-13-26(16-18)14-12-17-6-8-19(29-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: XUWKECKWBMTTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4904814
• LogD (pH = 7.4): 0.017292405
• Log P: 1.7858068
• 摩尔折射率: 113.6757 cm^3
• 极化性: 43.610157 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.27
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6