N-cyclopropyl-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide

• ChemBase编号: 579831
• 分子式: C20H36N2O
• 平均质量: 320.51264
• 单一同位素质量: 320.28276378
• SMILES: N1(CC(CCC=C(C)C)C)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CCC(=O)NC1CC1)CCC=C(C)C
• InChI: InChI=1S/C20H36N2O/c1-16(2)5-4-6-17(3)15-22-13-11-18(12-14-22)7-10-20(23)21-19-8-9-19/h5,17-19H,4,6-15H2,1-3H3,(H,21,23)
• InChIKey: LKMWOMUMLMDAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.850265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19968905
• LogD (pH = 7.4): 0.826616
• Log P: 3.6827657
• 摩尔折射率: 99.023 cm^3
• 极化性: 38.622086 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9