N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 326407
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CN1CCCC1=O
• InChI: InChI=1S/C23H27N3O3/c27-21-11-5-13-26(21)16-22(28)25-12-4-6-17(15-25)14-24-23(29)20-10-3-8-18-7-1-2-9-19(18)20/h1-3,7-10,17H,4-6,11-16H2,(H,24,29)
• InChIKey: ACTLUAUIVXIGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[2-(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1382924
• LogD (pH = 7.4): 1.1382927
• Log P: 1.1382927
• 摩尔折射率: 111.5203 cm^3
• 极化性: 43.722355 Å^3
• 极化表面积: 69.72 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: 1.76
• LOG S: -3.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5