N-(2-methoxy-6-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 572150
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCN(CC1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-16-5-4-6-18(26-3)19(16)21-20(25)24-13-11-23(12-14-24)15-17-7-9-22(2)10-8-17/h4-6,17H,7-15H2,1-3H3,(H,21,25)
• InChIKey: BGOHAJNAKYEBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-(2-methoxy-6-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.977795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3588789
• LogD (pH = 7.4): -0.22241348
• Log P: 2.0150394
• 摩尔折射率: 107.2147 cm^3
• 极化性: 40.637882 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4