1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 337671
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1(n[nH]cc1C)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1n[nH]cc1C)C
• InChI: InChI=1S/C18H32N4/c1-15-12-19-20-17(15)16-6-10-22(11-7-16)14-18(2,3)13-21-8-4-5-9-21/h12,16H,4-11,13-14H2,1-3H3,(H,19,20)
• InChIKey: XCZLHEMHWONRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7624393
• LogD (pH = 7.4): -0.22911151
• Log P: 2.864924
• 摩尔折射率: 94.2892 cm^3
• 极化性: 36.21197 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.74
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5