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

• ChemBase编号: 672544
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1ccc(=O)n(n1)C)CC
• InChI: InChI=1S/C23H32N4O3/c1-4-27(23(29)21-10-11-22(28)25(2)24-21)17-19-8-6-13-26(16-19)14-12-18-7-5-9-20(15-18)30-3/h5,7,9-11,15,19H,4,6,8,12-14,16-17H2,1-3H3
• InChIKey: MAMZFPMAKBCNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89465415
• LogD (pH = 7.4): 0.731228
• Log P: 2.2680168
• 摩尔折射率: 119.4943 cm^3
• 极化性: 45.207645 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -3.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6