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

• ChemBase编号: 587716
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCCOC)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H32N4O2/c1-18-5-3-4-6-21(18)23-25-15-20(16-26-23)17-27-12-9-19(10-13-27)7-8-22(28)24-11-14-29-2/h3-6,15-16,19H,7-14,17H2,1-2H3,(H,24,28)
• InChIKey: PVFRETSKCWDYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.602488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12484575
• LogD (pH = 7.4): 1.6485718
• Log P: 2.8242073
• 摩尔折射率: 127.0377 cm^3
• 极化性: 45.378143 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8