N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxan-4-amine

• ChemBase编号: 752837
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N(CC1CCN(CC1)C)(C1CCOCC1)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C20H32N2O/c1-21-12-7-19(8-13-21)17-22(20-10-15-23-16-11-20)14-9-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3
• InChIKey: PQKHVAZVHLEEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxan-4-amine
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxan-4-amine
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1318073
• LogD (pH = 7.4): -2.2923746
• Log P: 2.6518967
• 摩尔折射率: 98.1003 cm^3
• 极化性: 38.35843 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6