N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxan-4-amine

• ChemBase编号: 669612
• 分子式: C20H31ClN2O
• 平均质量: 350.92594
• 单一同位素质量: 350.2124913
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(C2CCOCC2)C)CC1
• Canonical SMILES: CN(C1CCOCC1)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H31ClN2O/c1-22(20-9-14-24-15-10-20)16-18-7-12-23(13-8-18)11-6-17-2-4-19(21)5-3-17/h2-5,18,20H,6-16H2,1H3
• InChIKey: QVMXRFDMKGXNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxan-4-amine
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxan-4-amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl(tetrahydro-2H-pyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5567875
• LogD (pH = 7.4): -1.6985813
• Log P: 3.2559414
• 摩尔折射率: 102.9051 cm^3
• 极化性: 40.183025 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: 2.97
• LOG S: -2.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6