1-methyl-N-(2-phenylethyl)-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 840793
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1c(nccc1CN(C1CCN(CC1)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccnc(n1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-18(2)22-23-13-9-20(24-22)17-26(21-11-14-25(3)15-12-21)16-10-19-7-5-4-6-8-19/h4-9,13,18,21H,10-12,14-17H2,1-3H3
• InChIKey: DHOBPADCIGCMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-[(2-isopropylpyrimidin-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60636455
• LogD (pH = 7.4): 2.0241284
• Log P: 3.8657491
• 摩尔折射率: 109.3873 cm^3
• 极化性: 42.44492 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.27
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7