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

• ChemBase编号: 653145
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN4O2/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/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: LFWKUXKVMAEXRA-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42499483
• LogD (pH = 7.4): 1.2929363
• Log P: 2.56839
• 摩尔折射率: 113.2475 cm^3
• 极化性: 42.35734 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: 1.23
• LOG S: -3.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6