2-(4-methoxyphenyl)-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 675264
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2nc(ccc2)C)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-5-3-7-20(24-17)16-25-12-4-6-19(15-25)14-23-22(26)13-18-8-10-21(27-2)11-9-18/h3,5,7-11,19H,4,6,12-16H2,1-2H3,(H,23,26)
• InChIKey: DWNUKPBAVWKBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.594318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022198364
• LogD (pH = 7.4): 1.6702569
• Log P: 2.1186626
• 摩尔折射率: 107.243 cm^3
• 极化性: 41.886562 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6