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

• ChemBase编号: 843633
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N1CCC(C(=O)NC2c3c(cc(cc3)OC)CCC2)CC1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-17-7-8-18-16(13-17)3-2-4-19(18)22-20(24)14-9-11-23(12-10-14)21(25)15-5-6-15/h7-8,13-15,19H,2-6,9-12H2,1H3,(H,22,24)
• InChIKey: NLNUWFZMDKRHHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2422984
• LogD (pH = 7.4): 2.2422988
• Log P: 2.2422988
• 摩尔折射率: 100.0169 cm^3
• 极化性: 38.780678 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4