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

• ChemBase编号: 533132
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N2O2/c1-3-23-14-11-20(12-15-23)22(25)24-13-5-7-19(17-24)10-9-18-6-4-8-21(16-18)26-2/h4,6,8,16,19-20H,3,5,7,9-15,17H2,1-2H3
• InChIKey: ANFZOUHFVAJIKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11404519
• LogD (pH = 7.4): 1.6815089
• Log P: 3.3411067
• 摩尔折射率: 107.108 cm^3
• 极化性: 41.67737 Å^3
• 极化表面积: 32.78 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: 2.95
• LOG S: -3.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4