2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 314532
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)NCc2occc2)C(C2=CCCN(C2)CCCF)CCCC1
• Canonical SMILES: FCCCN1CCC=C(C1)C1CCCCN1C(=O)NCc1ccco1
• InChI: InChI=1S/C19H28FN3O2/c20-9-5-11-22-10-3-6-16(15-22)18-8-1-2-12-23(18)19(24)21-14-17-7-4-13-25-17/h4,6-7,13,18H,1-3,5,8-12,14-15H2,(H,21,24)
• InChIKey: QDIOCNLBKALUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 2-[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• 别名: 2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]-N-(2-furylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4436445
• LogD (pH = 7.4): 0.26296934
• Log P: 1.5786854
• 摩尔折射率: 97.0021 cm^3
• 极化性: 36.6927 Å^3
• 极化表面积: 48.72 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: 2.42
• LOG S: -3.81
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5