1-ethyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 472354
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N2O/c1-3-23-15-12-21(13-16-23)22(25)24-14-6-8-19(17-24)10-11-20-9-5-4-7-18(20)2/h4-5,7,9,19,21H,3,6,8,10-17H2,1-2H3
• InChIKey: OYJNPNQFSYSKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-ethyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}piperidine
• 别名: 1-[(1-ethyl-4-piperidinyl)carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.78513783
• LogD (pH = 7.4): 2.3526015
• Log P: 4.0121994
• 摩尔折射率: 105.686 cm^3
• 极化性: 40.943275 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4