N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 790333
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(ccnc1)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)CCNc1ccncn1
• InChI: InChI=1S/C17H22N4/c1-2-5-15(6-3-1)16-7-4-11-21(13-16)12-10-19-17-8-9-18-14-20-17/h1-3,5-6,8-9,14,16H,4,7,10-13H2,(H,18,19,20)
• InChIKey: SWKPZZLRKVECGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-4-amine
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.823694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7234733
• LogD (pH = 7.4): 1.0559723
• Log P: 2.4847586
• 摩尔折射率: 87.9573 cm^3
• 极化性: 32.895237 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.99
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5