N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 508387
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1CCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CN1CCCCC1
• InChI: InChI=1S/C22H27N3O2/c26-21(16-24-11-4-1-5-12-24)23-19-13-22(27)25(15-19)14-18-9-6-8-17-7-2-3-10-20(17)18/h2-3,6-10,19H,1,4-5,11-16H2,(H,23,26)
• InChIKey: ICZXGJNNVPSXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.578628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26256186
• LogD (pH = 7.4): 1.4348603
• Log P: 1.8928499
• 摩尔折射率: 106.0972 cm^3
• 极化性: 42.43079 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5