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

• ChemBase编号: 669979
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C18H32N4O/c1-15-18(14-22(19-15)11-12-23)13-20-9-5-17(6-10-20)16(2)21-7-3-4-8-21/h14,16-17,23H,3-13H2,1-2H3
• InChIKey: IGTPURTXRKGYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.991624
• LogD (pH = 7.4): -2.849525
• Log P: 1.0935502
• 摩尔折射率: 106.6168 cm^3
• 极化性: 36.81035 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.54
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6