1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 846039
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(ncc(CN2CCC(C(=O)O)(Oc3ccccc3)CC2)cn1)N1CCOCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnc(nc1)N1CCOCC1)Oc1ccccc1
• InChI: InChI=1S/C21H26N4O4/c26-19(27)21(29-18-4-2-1-3-5-18)6-8-24(9-7-21)16-17-14-22-20(23-15-17)25-10-12-28-13-11-25/h1-5,14-15H,6-13,16H2,(H,26,27)
• InChIKey: CWCTXWBGZPMMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8779624
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.8105183
• LogD (pH = 7.4): -0.9629248
• Log P: -0.810639
• 摩尔折射率: 108.8227 cm^3
• 极化性: 41.505035 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.64
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6