N-cyclohexyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 685881
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC1CCCCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H33N3O/c1-20-12-9-17(10-13-20)21-11-5-6-15(14-21)18(22)19-16-7-3-2-4-8-16/h15-17H,2-14H2,1H3,(H,19,22)
• InChIKey: JUFUGCTWEUHVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclohexyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.102198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4653594
• LogD (pH = 7.4): -1.2251245
• Log P: 1.6619977
• 摩尔折射率: 91.4002 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3