N3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 694877
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)C(=O)N(C)C)c[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-23(2)20(26)24-10-4-5-15(13-24)19(25)21-9-8-14-12-22-18-7-6-16(27-3)11-17(14)18/h6-7,11-12,15,22H,4-5,8-10,13H2,1-3H3,(H,21,25)
• InChIKey: GPBBORCRGLVQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.686629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1308469
• LogD (pH = 7.4): 1.130847
• Log P: 1.130847
• 摩尔折射率: 104.5935 cm^3
• 极化性: 41.12395 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5