1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 402957
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)cc(ncn1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N)NCCc1ccccc1
• InChI: InChI=1S/C23H32N6O/c24-21-15-22(27-17-26-21)28-13-9-20(10-14-28)29-12-4-7-19(16-29)23(30)25-11-8-18-5-2-1-3-6-18/h1-3,5-6,15,17,19-20H,4,7-14,16H2,(H,25,30)(H2,24,26,27)
• InChIKey: MXSOZOJGZQNIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(6-aminopyrimidin-4-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.752025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6206234
• LogD (pH = 7.4): -0.09819388
• Log P: 2.2034605
• 摩尔折射率: 122.2438 cm^3
• 极化性: 45.62153 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -4.0
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6