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

• ChemBase编号: 832597
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: N1=C(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)CCC(=O)N1C
• Canonical SMILES: CCN(C(=O)C1=NN(C(=O)CC1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O2/c1-3-27(22(29)20-9-10-21(28)25(2)24-20)16-18-7-5-12-26(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: ZTWGTTUOYWAKRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55039686
• LogD (pH = 7.4): 1.1675344
• Log P: 2.442988
• 摩尔折射率: 112.1775 cm^3
• 极化性: 42.60226 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.03
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6