N-(1-{[1-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-3-yl)furan-2-carboxamide

• ChemBase编号: 720871
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(c1occc1)NC1CN(CC2=CCCN(C2)CC=C)CCC1
• Canonical SMILES: C=CCN1CCC=C(C1)CN1CCCC(C1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H27N3O2/c1-2-9-21-10-3-6-16(13-21)14-22-11-4-7-17(15-22)20-19(23)18-8-5-12-24-18/h2,5-6,8,12,17H,1,3-4,7,9-11,13-15H2,(H,20,23)
• InChIKey: YOVHOARPUWWEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-3-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{[1-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperidin-3-yl)furan-2-carboxamide
• 别名: N-{1-[(1-allyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]piperidin-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.122994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0561857
• LogD (pH = 7.4): 0.3746267
• Log P: 1.6389563
• 摩尔折射率: 97.7051 cm^3
• 极化性: 36.925896 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.75
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6