N-(2-methylprop-2-en-1-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 762783
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: N1(CC(C(=O)NCC(=C)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(=C)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H33N3O/c1-14(2)12-19-18(22)16-6-5-9-21(13-16)17-7-10-20(11-8-17)15(3)4/h15-17H,1,5-13H2,2-4H3,(H,19,22)
• InChIKey: NSBAXUASDDFOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-(2-methyl-2-propen-1-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.815868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9621623
• LogD (pH = 7.4): -1.5335647
• Log P: 1.6107212
• 摩尔折射率: 92.9981 cm^3
• 极化性: 36.455696 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: 2.09
• LOG S: -1.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4