N3-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 474762
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)N)CCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H26N4O2/c1-3-16-12(2)15-9-13(6-7-17(15)22-16)10-21-18(24)14-5-4-8-23(11-14)19(20)25/h6-7,9,14,22H,3-5,8,10-11H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: BZHUVKYNRZTKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506357
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.78801
• LogD (pH = 7.4): 1.78801
• Log P: 1.78801
• 摩尔折射率: 98.2968 cm^3
• 极化性: 38.447475 Å^3
• 极化表面积: 91.22 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: 2
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.54
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3