1-(furan-2-ylmethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 389376
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-17-15-19-5-2-3-7-21(19)25(17)13-10-23-22(26)18-8-11-24(12-9-18)16-20-6-4-14-27-20/h2-7,14-15,18H,8-13,16H2,1H3,(H,23,26)
• InChIKey: FBARQFNWUHCZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(2-methylindol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.613037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.05707242
• LogD (pH = 7.4): 1.82793
• Log P: 2.7884536
• 摩尔折射率: 107.3143 cm^3
• 极化性: 42.34506 Å^3
• 极化表面积: 50.41 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: 1
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 6