2-(4-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}piperidin-1-yl)-4-methylquinazoline

• ChemBase编号: 640283
• 分子式: C26H29FN4OS
• 平均质量: 464.5980632
• 单一同位素质量: 464.20461079
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CCC(Sc3ccc(F)cc3)CC2)CC1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C26H29FN4OS/c1-18-23-4-2-3-5-24(23)29-26(28-18)31-14-10-19(11-15-31)25(32)30-16-12-22(13-17-30)33-21-8-6-20(27)7-9-21/h2-9,19,22H,10-17H2,1H3
• InChIKey: KDNVJHMIYULPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}piperidin-1-yl)-4-methylquinazoline
• IUPAC传统名: 2-(4-{4-[(4-fluorophenyl)sulfanyl]piperidine-1-carbonyl}piperidin-1-yl)-4-methylquinazoline
• 别名: 2-[4-({4-[(4-fluorophenyl)thio]-1-piperidinyl}carbonyl)-1-piperidinyl]-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.388063
• LogD (pH = 7.4): 4.4294734
• Log P: 4.4300284
• 摩尔折射率: 132.3588 cm^3
• 极化性: 51.243202 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -6.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4