N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

• ChemBase编号: 645474
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21FN2O4/c21-15-3-1-14(2-4-15)20(25)7-9-23(10-8-20)19(24)22-16-5-6-17-18(13-16)27-12-11-26-17/h1-6,13,25H,7-12H2,(H,22,24)
• InChIKey: UMOGRYNIKLUYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.41767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9468987
• LogD (pH = 7.4): 1.9468982
• Log P: 1.9468987
• 摩尔折射率: 98.7914 cm^3
• 极化性: 37.21343 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2