N-ethyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]naphthalene-2-carboxamide

• ChemBase编号: 734658
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(N(CC1=CCCN(C1)C)CC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cccc2)CC1=CCCN(C1)C
• InChI: InChI=1S/C20H24N2O/c1-3-22(15-16-7-6-12-21(2)14-16)20(23)19-11-10-17-8-4-5-9-18(17)13-19/h4-5,7-11,13H,3,6,12,14-15H2,1-2H3
• InChIKey: WHWIIILVMMHSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]naphthalene-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]naphthalene-2-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-2-naphthamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2746686
• LogD (pH = 7.4): 2.0486472
• Log P: 2.9332116
• 摩尔折射率: 97.0167 cm^3
• 极化性: 37.878517 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4