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

• ChemBase编号: 863994
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-16-19(20-8-2-3-9-21(20)24-16)10-11-23-22(26)17-6-4-12-25(14-17)15-18-7-5-13-27-18/h2-3,5,7-9,13,17,24H,4,6,10-12,14-15H2,1H3,(H,23,26)
• InChIKey: UPBKGVPBFIJKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559852
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.012933099
• LogD (pH = 7.4): 1.7209233
• Log P: 2.9320984
• 摩尔折射率: 107.5422 cm^3
• 极化性: 42.34412 Å^3
• 极化表面积: 61.27 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: 2.79
• LOG S: -4.25
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6