1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazine

• ChemBase编号: 615640
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C1CN(CCC1)CCOC)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1CC
• InChI: InChI=1S/C21H33N3O2/c1-3-18-7-4-5-9-20(18)23-11-13-24(14-12-23)21(25)19-8-6-10-22(17-19)15-16-26-2/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3
• InChIKey: MJVBOYSAIVWRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazine
• IUPAC传统名: 1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazine
• 别名: 1-(2-ethylphenyl)-4-{[1-(2-methoxyethyl)piperidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49068123
• LogD (pH = 7.4): 1.1130632
• Log P: 2.7088513
• 摩尔折射率: 107.0659 cm^3
• 极化性: 40.984562 Å^3
• 极化表面积: 36.02 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: 2.31
• LOG S: -3.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6