(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 421579
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C19H34N4O/c1-3-8-23-16(2)18(12-20-23)13-21-9-4-5-19(14-21)22-10-6-17(15-24)7-11-22/h12,17,19,24H,3-11,13-15H2,1-2H3
• InChIKey: DFXHRPCTJWCOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.886979
• LogD (pH = 7.4): -0.41384253
• Log P: 1.6842637
• 摩尔折射率: 111.699 cm^3
• 极化性: 38.654865 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.43
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4