1-cyclobutanecarbonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase编号: 612960
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC2c3c(cc(cc3)OC)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-18-8-9-19-17(14-18)6-3-7-20(19)23-21(25)15-10-12-24(13-11-15)22(26)16-4-2-5-16/h8-9,14-16,20H,2-7,10-13H2,1H3,(H,23,25)
• InChIKey: FKVACBDZSFENAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.42
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.686867
• LogD (pH = 7.4): 2.6868675
• Log P: 2.6868675
• 摩尔折射率: 104.6179 cm^3
• 极化性: 40.620304 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.433393
• 质子受体: 3
• 质子供体: 1