4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 818490
• 分子式: C20H29FN2OS
• 平均质量: 364.5204632
• 单一同位素质量: 364.19846278
• SMILES: C1(CN2CCC(N3CCSCC3)CC2)(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H29FN2OS/c21-18-3-1-17(2-4-18)20(7-12-24-16-20)15-22-8-5-19(6-9-22)23-10-13-25-14-11-23/h1-4,19H,5-16H2
• InChIKey: COADADDVIIRYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.695956
• LogD (pH = 7.4): -0.009265522
• Log P: 2.3657668
• 摩尔折射率: 104.0473 cm^3
• 极化性: 40.298985 Å^3
• 极化表面积: 15.71 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: 2.79
• LOG S: -3.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4