(3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)dimethylamine

• ChemBase编号: 771929
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: C1(CCN(Cc2cc(OCCCN(C)C)ccc2)CC1)(F)F
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C17H26F2N2O/c1-20(2)9-4-12-22-16-6-3-5-15(13-16)14-21-10-7-17(18,19)8-11-21/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: SBCQMUCXJHREBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)dimethylamine
• IUPAC传统名: (3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)dimethylamine
• 别名: (3-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6735082
• LogD (pH = 7.4): 0.51205796
• Log P: 2.9052997
• 摩尔折射率: 85.551 cm^3
• 极化性: 32.967785 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.67
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7