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

• ChemBase编号: 481632
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(Cc2occc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H27N3O2/c1-15-16(2)24-21-8-7-17(11-20(15)21)12-23-22(26)18-5-3-9-25(13-18)14-19-6-4-10-27-19/h4,6-8,10-11,18,24H,3,5,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: RTINQJWUDLQRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.469322
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.20507552
• LogD (pH = 7.4): 1.936914
• Log P: 3.1568587
• 摩尔折射率: 107.8284 cm^3
• 极化性: 42.26187 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: 2.87
• LOG S: -4.32
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5