4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine

• ChemBase编号: 756695
• 分子式: C21H38N4
• 平均质量: 346.55322
• 单一同位素质量: 346.30964724
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(C1)C1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C21H38N4/c1-6-25-18(5)21(17(4)22-25)15-24-12-9-20(14-24)19-7-10-23(11-8-19)13-16(2)3/h16,19-20H,6-15H2,1-5H3
• InChIKey: KPHAEXZKMMCYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}-1-(2-methylpropyl)piperidine
• 别名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7212327
• LogD (pH = 7.4): -1.3969216
• Log P: 3.0200071
• 摩尔折射率: 119.4252 cm^3
• 极化性: 41.659744 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4