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

• ChemBase编号: 606858
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c25-21(17-5-3-11-24(14-17)15-18-6-4-12-26-18)22-10-9-16-13-23-20-8-2-1-7-19(16)20/h1-2,4,6-8,12-13,17,23H,3,5,9-11,14-15H2,(H,22,25)
• InChIKey: ITJDGRISSAJPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484172
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.21249442
• LogD (pH = 7.4): 1.521362
• Log P: 2.732537
• 摩尔折射率: 102.3925 cm^3
• 极化性: 40.580235 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: 2.33
• LOG S: -3.75
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6