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

• ChemBase编号: 452896
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)NCCc2cnccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1cccnc1
• InChI: InChI=1S/C18H23N3O2/c22-18(20-9-7-15-4-1-8-19-12-15)16-5-2-10-21(13-16)14-17-6-3-11-23-17/h1,3-4,6,8,11-12,16H,2,5,7,9-10,13-14H2,(H,20,22)
• InChIKey: KHLSADQUPOVURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6198204
• LogD (pH = 7.4): 0.20362206
• Log P: 1.4161026
• 摩尔折射率: 89.1491 cm^3
• 极化性: 34.462933 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.97
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6