N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 757604
• 分子式: C30H36FN3O4
• 平均质量: 521.6229432
• 单一同位素质量: 521.26898487
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)CC1CCCO1
• InChI: InChI=1S/C30H36FN3O4/c1-37-28-7-3-2-5-21(28)9-11-29(36)34(20-26-6-4-16-38-26)19-23-17-22-8-10-24(31)18-27(22)32-30(23)33-14-12-25(35)13-15-33/h2-3,5,7-8,10,17-18,25-26,35H,4,6,9,11-16,19-20H2,1H3
• InChIKey: BNIGVSBKQXAYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-3-(2-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8975005
• LogD (pH = 7.4): 4.000786
• Log P: 4.0022807
• 摩尔折射率: 145.5168 cm^3
• 极化性: 56.677944 Å^3
• 极化表面积: 75.13 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: 4.2
• LOG S: -6.91
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8