3-{[1-(4-methylnaphthalene-1-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 663655
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1c2c(c(cc1)C)cccc2
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C24H24N2O2/c1-16-9-10-22(21-8-3-2-7-20(16)21)24(28)26-12-11-18(15-26)13-17-5-4-6-19(14-17)23(25)27/h2-10,14,18H,11-13,15H2,1H3,(H2,25,27)
• InChIKey: DPSTZGQRZIPNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methylnaphthalene-1-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(4-methylnaphthalene-1-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(4-methyl-1-naphthoyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.973919
• LogD (pH = 7.4): 3.9739196
• Log P: 3.9739196
• 摩尔折射率: 112.2082 cm^3
• 极化性: 43.364788 Å^3
• 极化表面积: 63.4 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: 3.12
• LOG S: -4.58
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4