N-[2-(1-methylpiperidin-3-yl)ethyl]naphthalene-1-carboxamide

• ChemBase编号: 414743
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(C(=O)NCCC2CN(CCC2)C)c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H24N2O/c1-21-13-5-6-15(14-21)11-12-20-19(22)18-10-4-8-16-7-2-3-9-17(16)18/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,20,22)
• InChIKey: VRUZTOUNLBPCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]naphthalene-1-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.4071045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.38956755
• LogD (pH = 7.4): 0.9677502
• Log P: 2.9690144
• 摩尔折射率: 91.3534 cm^3
• 极化性: 36.266594 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.32
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4