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

• ChemBase编号: 400385
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)c1cnncc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccnnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(21(26)19-9-11-22-23-14-19)15-18-4-3-12-25(16-18)13-10-17-5-7-20(27-2)8-6-17/h5-9,11,14,18H,3-4,10,12-13,15-16H2,1-2H3
• InChIKey: TYRVROXOJOMGOJ-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-methylpyridazine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridazine-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7741785
• LogD (pH = 7.4): -0.212442
• Log P: 1.4582225
• 摩尔折射率: 108.6373 cm^3
• 极化性: 40.783916 Å^3
• 极化表面积: 58.56 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: 0.65
• LOG S: -2.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7