2-(cyclopent-2-en-1-yl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 738853
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(C(=O)CC2C=CCC2)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)CC1C=CCC1
• InChI: InChI=1S/C17H28N2O/c20-17(12-15-6-1-2-7-15)19-11-5-8-16(14-19)13-18-9-3-4-10-18/h1,6,15-16H,2-5,7-14H2
• InChIKey: YWQXUGMZUWLQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(2-cyclopenten-1-ylacetyl)-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5825471
• LogD (pH = 7.4): -0.47401702
• Log P: 1.8474382
• 摩尔折射率: 84.2635 cm^3
• 极化性: 32.353 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4