N-(2-methoxyethyl)-3-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 552453
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCCOC)CC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O3/c1-29-14-11-24-22(28)8-3-18-9-12-27(13-10-18)17-19-15-25-23(26-16-19)20-4-6-21(30-2)7-5-20/h4-7,15-16,18H,3,8-14,17H2,1-2H3,(H,24,28)
• InChIKey: BKUIATGNFGAILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.603848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82315874
• LogD (pH = 7.4): 0.94984907
• Log P: 2.1283162
• 摩尔折射率: 128.4597 cm^3
• 极化性: 46.122395 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8