1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 636623
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-14-12-16-4-2-3-5-17(16)23(14)11-8-21-18(24)13-22-9-6-15(7-10-22)19(20)25/h2-5,12,15H,6-11,13H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: FOBOQEJLZOLDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(2-methyl-1H-indol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(2-methylindol-1-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(2-methyl-1H-indol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.629676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2527375
• LogD (pH = 7.4): 0.35651198
• Log P: 0.6747745
• 摩尔折射率: 98.2176 cm^3
• 极化性: 38.924366 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6