4-({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperazine-1-carboxamide

• ChemBase编号: 752840
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(Cc2ccc(cc2)OCCN2CC(CCC2)C)CC1)N
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H32N4O2/c1-17-3-2-8-22(15-17)13-14-26-19-6-4-18(5-7-19)16-23-9-11-24(12-10-23)20(21)25/h4-7,17H,2-3,8-16H2,1H3,(H2,21,25)
• InChIKey: XDJOJIPIELFFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperazine-1-carboxamide
• IUPAC传统名: 4-({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)piperazine-1-carboxamide
• 别名: 4-{4-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.825847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.762102
• LogD (pH = 7.4): -0.109859936
• Log P: 1.7314231
• 摩尔折射率: 104.6946 cm^3
• 极化性: 40.722248 Å^3
• 极化表面积: 62.04 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 6