3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 821037
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)C1=CCCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C20H32N2O3/c23-19(21-15-18-7-4-14-25-18)9-8-16-10-12-22(13-11-16)20(24)17-5-2-1-3-6-17/h5,16,18H,1-4,6-15H2,(H,21,23)
• InChIKey: BXUAWUYXETUPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.42
• LOG S: -4.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 98.869 cm^3
• 极化性: 38.252125 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.624193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9225547
• LogD (pH = 7.4): 1.922557
• Log P: 1.922557