4-(1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 599002
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCCn2nccc2)CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)CCCn1cccn1
• InChI: InChI=1S/C18H30N4O/c1-16(20-10-2-3-11-20)17-7-14-21(15-8-17)18(23)6-4-12-22-13-5-9-19-22/h5,9,13,16-17H,2-4,6-8,10-12,14-15H2,1H3
• InChIKey: KZLNGCRNCHLGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1H-pyrazol-1-yl)butanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1328878
• LogD (pH = 7.4): -1.5972236
• Log P: 1.354952
• 摩尔折射率: 104.3449 cm^3
• 极化性: 36.035957 Å^3
• 极化表面积: 41.37 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: 1.86
• LOG S: -3.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6