3-(4-methyl-1H-pyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 503010
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCn2ncc(c2)C)C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-16-14-19-21(15-16)13-8-18(23)22-11-3-2-6-17(22)7-12-20-9-4-5-10-20/h14-15,17H,2-13H2,1H3
• InChIKey: RTRQQSSJRZKCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2-[2-(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): -1.6921684
• LogD (pH = 7.4): -0.32975882
• Log P: 1.6644678
• 摩尔折射率: 104.6399 cm^3
• 极化性: 35.958202 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: 2.24
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6