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

• ChemBase编号: 665851
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1cnncc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccnnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(21(26)19-7-11-22-23-15-19)16-18-9-13-25(14-10-18)12-8-17-3-5-20(27-2)6-4-17/h3-7,11,15,18H,8-10,12-14,16H2,1-2H3
• InChIKey: PWNJKLVWMOIGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridazine-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-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): -1.8172303
• LogD (pH = 7.4): -0.25712803
• Log P: 1.4166658
• 摩尔折射率: 108.7361 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: 0.69
• LOG S: -2.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7