N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

• ChemBase编号: 682320
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: C12(C(=O)NCC3=CCN(CC3)CCCF)CC3CC(C1)CC(C2)C3
• Canonical SMILES: FCCCN1CCC(=CC1)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31FN2O/c21-4-1-5-23-6-2-15(3-7-23)14-22-19(24)20-11-16-8-17(12-20)10-18(9-16)13-20/h2,16-18H,1,3-14H2,(H,22,24)
• InChIKey: JKFSOUHOVIGUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide
• IUPAC传统名: N-{[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}adamantane-1-carboxamide
• 别名: N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): -0.64720607
• LogD (pH = 7.4): 1.0602373
• Log P: 2.3731477
• 摩尔折射率: 95.4609 cm^3
• 极化性: 36.824753 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.44236
• 质子受体: 2
• 质子供体: 1