N-[3-(N-methylacetamido)phenyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 732847
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C20H31N5O2/c1-16(26)23(3)19-6-4-5-17(15-19)21-20(27)25-13-11-24(12-14-25)18-7-9-22(2)10-8-18/h4-6,15,18H,7-14H2,1-3H3,(H,21,27)
• InChIKey: HFJSCWYAKBNIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(N-methylacetamido)phenyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(N-methylacetamido)phenyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• 别名: N-{3-[acetyl(methyl)amino]phenyl}-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1185055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.639787
• LogD (pH = 7.4): -1.4371619
• Log P: 0.30046493
• 摩尔折射率: 108.8712 cm^3
• 极化性: 41.233643 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 3