1-(2-ethoxyphenyl)-4-(3-methylpiperidine-3-carbonyl)piperazine

• ChemBase编号: 727604
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCN(c2c(OCC)cccc2)CC1)C1(CNCCC1)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C19H29N3O2/c1-3-24-17-8-5-4-7-16(17)21-11-13-22(14-12-21)18(23)19(2)9-6-10-20-15-19/h4-5,7-8,20H,3,6,9-15H2,1-2H3
• InChIKey: XELAOKBJVMVTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-4-(3-methylpiperidine-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-ethoxyphenyl)-4-(3-methylpiperidine-3-carbonyl)piperazine
• 别名: 1-(2-ethoxyphenyl)-4-[(3-methylpiperidin-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0323784
• LogD (pH = 7.4): -0.13682315
• Log P: 2.16994
• 摩尔折射率: 96.7983 cm^3
• 极化性: 37.362183 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4