N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 738972
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(=O)N)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c22-19(25)10-11-20(26)24-12-4-5-15(14-24)13-23-21(27)18-9-3-7-16-6-1-2-8-17(16)18/h1-3,6-9,15H,4-5,10-14H2,(H2,22,25)(H,23,27)
• InChIKey: WIRBWABEIMDNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(3-carbamoylpropanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(4-amino-4-oxobutanoyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.362747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81081665
• LogD (pH = 7.4): 0.810817
• Log P: 0.810817
• 摩尔折射率: 103.6403 cm^3
• 极化性: 40.76746 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6