3-methoxy-N-{[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase编号: 370502
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(NCC1=CCN(CC1)CC#CCC)c1cc(OC)ccc1
• Canonical SMILES: CCC#CCN1CCC(=CC1)CNC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O2/c1-3-4-5-11-21-12-9-16(10-13-21)15-20-19(22)17-7-6-8-18(14-17)23-2/h6-9,14H,3,10-13,15H2,1-2H3,(H,20,22)
• InChIKey: CNNYZBBFAQIJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46654177
• LogD (pH = 7.4): 2.1902652
• Log P: 2.7146614
• 摩尔折射率: 95.0664 cm^3
• 极化性: 35.395496 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7