N,N-dimethyl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazine-1-carboxamide

• ChemBase编号: 584553
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H28N4O2/c1-13-6-7-14(2)19-18(13)16(15(3)21-19)12-17(25)23-8-10-24(11-9-23)20(26)22(4)5/h6-7,21H,8-12H2,1-5H3
• InChIKey: KMRRYKHJYIOPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7643901
• LogD (pH = 7.4): 1.7643902
• Log P: 1.7643902
• 摩尔折射率: 104.0912 cm^3
• 极化性: 40.21442 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2