[3-(cyclopropylmethyl)-1-[4-(difluoromethoxy)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 490132
• 分子式: C18H23F2NO3
• 平均质量: 339.3769264
• 单一同位素质量: 339.16460004
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)OC(F)F)CC1CC1
• InChI: InChI=1S/C18H23F2NO3/c19-17(20)24-15-6-4-14(5-7-15)16(23)21-9-1-8-18(11-21,12-22)10-13-2-3-13/h4-7,13,17,22H,1-3,8-12H2
• InChIKey: NEOBPVNBLUCUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[4-(difluoromethoxy)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[4-(difluoromethoxy)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[4-(difluoromethoxy)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.065324
• LogD (pH = 7.4): 3.0653243
• Log P: 3.0653243
• 摩尔折射率: 86.1367 cm^3
• 极化性: 32.759926 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6