1-(furan-2-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 440977
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: Cc1cc(CNC(=O)C2CCN(CC2)Cc2ccco2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H29N3O2/c1-15-11-19(22-21(12-15)16(2)17(3)25-22)13-24-23(27)18-6-8-26(9-7-18)14-20-5-4-10-28-20/h4-5,10-12,18,25H,6-9,13-14H2,1-3H3,(H,24,27)
• InChIKey: YFJBFIMIHQRUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.541568
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.78299147
• LogD (pH = 7.4): 2.553849
• Log P: 3.5143726
• 摩尔折射率: 113.0236 cm^3
• 极化性: 44.027687 Å^3
• 极化表面积: 61.27 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: 3.23
• LOG S: -4.72
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5