4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 758102
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(c2c(c(cc1)C)cccc2)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O/c1-13-7-8-17(16-6-4-3-5-15(13)16)18(21)19-11-14-9-10-20(2)12-14/h3-8,14H,9-12H2,1-2H3,(H,19,21)
• InChIKey: CTYCRYYHAIFDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.641323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5809784
• LogD (pH = 7.4): 0.9980474
• Log P: 2.6348553
• 摩尔折射率: 87.0938 cm^3
• 极化性: 34.33818 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3