N-[2-(5-methylfuran-2-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 690040
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C23H28N4O/c1-17-6-7-22(28-17)8-12-25-20-10-14-27(15-11-20)21-5-3-4-19(16-21)23-9-13-24-18(2)26-23/h3-7,9,13,16,20,25H,8,10-12,14-15H2,1-2H3
• InChIKey: QOAYJLWXSJJJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11102665
• LogD (pH = 7.4): 1.1227905
• Log P: 3.438419
• 摩尔折射率: 113.7145 cm^3
• 极化性: 44.26123 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 3.72
• LOG S: -4.12
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6