N-cyclopropyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 649290
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC(C)(C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC(C)(C)C)NC1CC1
• InChI: InChI=1S/C19H35N3O/c1-19(2,3)14-21-11-8-17(9-12-21)22-10-4-5-15(13-22)18(23)20-16-6-7-16/h15-17H,4-14H2,1-3H3,(H,20,23)
• InChIKey: FLTYMHSTEWGZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,2-dimethylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7073226
• LogD (pH = 7.4): -1.2812939
• Log P: 1.9505957
• 摩尔折射率: 95.7395 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 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: 2.29
• LOG S: -2.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5