2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 766666
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(Cc2cncnc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-6-2-3-7-19(18)27-14-20(25)23-11-16-5-4-8-24(12-16)13-17-9-21-15-22-10-17/h2-3,6-7,9-10,15-16H,4-5,8,11-14H2,1H3,(H,23,25)
• InChIKey: NCOCBKFWWFGSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.737702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.398474
• LogD (pH = 7.4): 0.3332648
• Log P: 0.8825464
• 摩尔折射率: 103.2351 cm^3
• 极化性: 39.911453 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.37
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8