4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 681785
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(N2CCC(Oc3c(C(=O)N4CCCCC4)cccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c22-21-23-11-8-19(24-21)25-14-9-16(10-15-25)28-18-7-3-2-6-17(18)20(27)26-12-4-1-5-13-26/h2-3,6-8,11,16H,1,4-5,9-10,12-15H2,(H2,22,23,24)
• InChIKey: NNDIIOSQGVZEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[2-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.831123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0861257
• LogD (pH = 7.4): 2.1543546
• Log P: 2.4026666
• 摩尔折射率: 111.1088 cm^3
• 极化性: 40.884624 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4