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

• ChemBase编号: 368269
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1n(cc(c1C)CNCCN1CCCC1)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCn1cc(c(n1)C)CNCCN1CCCC1
• InChI: InChI=1S/C18H33N5O/c1-16-17(14-19-6-11-21-7-2-3-8-21)15-23(20-16)13-12-22-9-4-18(24)5-10-22/h15,18-19,24H,2-14H2,1H3
• InChIKey: JEHWLGKDTVSTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.959019
• LogD (pH = 7.4): -2.7552383
• Log P: -0.14802903
• 摩尔折射率: 110.1044 cm^3
• 极化性: 38.336838 Å^3
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -0.68
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 8