8-methyl-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline

• ChemBase编号: 667793
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(Cn2nccc2)CC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C24H26N4S/c1-18-5-2-6-20-15-21(24(26-23(18)20)22-7-3-14-29-22)17-27-12-8-19(9-13-27)16-28-11-4-10-25-28/h2-7,10-11,14-15,19H,8-9,12-13,16-17H2,1H3
• InChIKey: SDWYNADHRQVXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 8-methyl-3-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• 别名: 8-methyl-3-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]methyl}-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8047682
• LogD (pH = 7.4): 3.293795
• Log P: 5.0942855
• 摩尔折射率: 130.4597 cm^3
• 极化性: 48.417553 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.92
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5