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

• ChemBase编号: 686825
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)nccc1N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N)NCCc1ccccc1
• InChI: InChI=1S/C23H32N6O/c24-21-9-13-26-23(27-21)28-15-10-20(11-16-28)29-14-4-7-19(17-29)22(30)25-12-8-18-5-2-1-3-6-18/h1-3,5-6,9,13,19-20H,4,7-8,10-12,14-17H2,(H,25,30)(H2,24,26,27)
• InChIKey: RHOBSWREDQLQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.696414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2389889
• LogD (pH = 7.4): 0.11969507
• Log P: 2.2877889
• 摩尔折射率: 121.8763 cm^3
• 极化性: 45.625805 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: 3.19
• LOG S: -4.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6