N-(3-methoxy-4-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 552556
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C20H32N4O2/c1-16-6-7-18(13-19(16)26-3)21-20(25)24-11-9-23(10-12-24)15-17-5-4-8-22(2)14-17/h6-7,13,17H,4-5,8-12,14-15H2,1-3H3,(H,21,25)
• InChIKey: GREWWWTZLIUCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-4-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-methoxy-4-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3-methoxy-4-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.378622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2571201
• LogD (pH = 7.4): -0.037499912
• Log P: 2.056596
• 摩尔折射率: 107.1159 cm^3
• 极化性: 40.63634 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: 2.5
• LOG S: -3.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4