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

• ChemBase编号: 436173
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: c1([nH]nc(c1)C)CN1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H32N4/c1-14(2)11-21-7-4-16(5-8-21)17-6-9-22(12-17)13-18-10-15(3)19-20-18/h10,14,16-17H,4-9,11-13H2,1-3H3,(H,19,20)
• InChIKey: JAVMXIGHATZJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0208173
• LogD (pH = 7.4): -1.4055424
• Log P: 2.2599628
• 摩尔折射率: 94.1884 cm^3
• 极化性: 36.288467 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: 3.01
• LOG S: -3.01
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4