N-butyl-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 792654
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)NCCCC)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-4-11-23-22(26)24-12-5-6-19(15-24)21(25)18-8-7-17-14-20(27-2)10-9-16(17)13-18/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3,(H,23,26)
• InChIKey: LUBUAWIFDXGFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-butyl-3-(6-methoxy-2-naphthoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.269175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4461558
• LogD (pH = 7.4): 3.446156
• Log P: 3.446156
• 摩尔折射率: 106.6647 cm^3
• 极化性: 42.28109 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.6
• LOG S: -5.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3