N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine

• ChemBase编号: 558671
• 分子式: C20H31ClN2O
• 平均质量: 350.92594
• 单一同位素质量: 350.2124913
• SMILES: N1(CC(CN(C2CCOCC2)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(C1CCOCC1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H31ClN2O/c1-22(20-9-13-24-14-10-20)15-18-3-2-11-23(16-18)12-8-17-4-6-19(21)7-5-17/h4-7,18,20H,2-3,8-16H2,1H3
• InChIKey: LWWDRVDJLKIDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-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): -2.453153
• LogD (pH = 7.4): -0.29133022
• Log P: 3.2974982
• 摩尔折射率: 102.8063 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: -2.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6