N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 390705
• 分子式: C30H33ClFN5O2
• 平均质量: 550.0667232
• 单一同位素质量: 549.23068122
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H33ClFN5O2/c1-21-8-16-37(34-21)17-12-29(39)36(13-9-22-2-6-26(32)7-3-22)20-24-18-23-4-5-25(31)19-28(23)33-30(24)35-14-10-27(38)11-15-35/h2-8,16,18-19,27,38H,9-15,17,20H2,1H3
• InChIKey: HTKNMUXVQUYBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.49651
• LogD (pH = 7.4): 4.5497293
• Log P: 4.5504513
• 摩尔折射率: 163.3416 cm^3
• 极化性: 58.704346 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -9.27
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 9