1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 339435
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CCc1c[nH]nc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C22H29N5O/c1-16-5-6-21-18(10-16)11-19(14-26(2)9-7-17-12-23-24-13-17)22(25-21)27-8-3-4-20(28)15-27/h5-6,10-13,20,28H,3-4,7-9,14-15H2,1-2H3,(H,23,24)
• InChIKey: ZVFXNYLISFFJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.781665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45918912
• LogD (pH = 7.4): 2.209807
• Log P: 3.3810008
• 摩尔折射率: 114.8638 cm^3
• 极化性: 44.171535 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 0.95
• LOG S: -1.77
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6