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

• ChemBase编号: 468722
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-23(13-14-25-12-10-18-6-2-3-9-21(18)25)22(26)19-7-4-11-24(16-19)17-20-8-5-15-27-20/h2-3,5-6,8-10,12,15,19H,4,7,11,13-14,16-17H2,1H3
• InChIKey: WHICMOYLODKPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.0018060554
• LogD (pH = 7.4): 1.7241706
• Log P: 2.9684758
• 摩尔折射率: 106.9073 cm^3
• 极化性: 42.42631 Å^3
• 极化表面积: 41.62 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: 0
• Log P: 3.02
• LOG S: -4.44
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 6