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

• ChemBase编号: 330194
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)CC(=C)C
• InChI: InChI=1S/C20H37N3O/c1-6-21(14-16(2)3)20(24)18-8-7-11-23(15-18)19-9-12-22(13-10-19)17(4)5/h17-19H,2,6-15H2,1,3-5H3
• InChIKey: QGLHAQRXJYJUFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3924634
• LogD (pH = 7.4): -0.9376682
• Log P: 2.1912053
• 摩尔折射率: 102.6434 cm^3
• 极化性: 40.145344 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4