1-[4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 568310
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2ccccc2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-18-14-7-10-19-16(20-14)21-11-8-17(9-12-21,15(22)23)24-13-5-3-2-4-6-13/h2-7,10H,8-9,11-12H2,1H3,(H,22,23)(H,18,19,20)
• InChIKey: OMLJOEPGBRBIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3247461
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5538387
• LogD (pH = 7.4): 0.078794174
• Log P: 0.5657283
• 摩尔折射率: 91.7128 cm^3
• 极化性: 33.789494 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.27
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5