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

• ChemBase编号: 345792
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1OCCC1)C1=CCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H30N2O3/c22-18(20-14-17-6-3-13-24-17)8-7-15-9-11-21(12-10-15)19(23)16-4-1-2-5-16/h4,15,17H,1-3,5-14H2,(H,20,22)
• InChIKey: GHBPCPIYKGNUND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4779865
• LogD (pH = 7.4): 1.4779884
• Log P: 1.4779884
• 摩尔折射率: 94.268 cm^3
• 极化性: 36.41353 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6