N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide

• ChemBase编号: 500714
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1cnncc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccnnc1)C
• InChI: InChI=1S/C20H25FN4O/c1-24(20(26)18-5-9-22-23-14-18)15-17-7-11-25(12-8-17)10-6-16-3-2-4-19(21)13-16/h2-5,9,13-14,17H,6-8,10-12,15H2,1H3
• InChIKey: CZCWNFLRUKCBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2121493
• LogD (pH = 7.4): 0.5262071
• Log P: 1.717039
• 摩尔折射率: 102.4893 cm^3
• 极化性: 37.928047 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6