4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase编号: 841453
• 分子式: C16H21F2NO
• 平均质量: 281.3408464
• 单一同位素质量: 281.15912074
• SMILES: C1(CCN(CC1)CC1Cc2c(OCC1)cccc2)(F)F
• Canonical SMILES: FC1(F)CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21F2NO/c17-16(18)6-8-19(9-7-16)12-13-5-10-20-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2
• InChIKey: ZIRNFGZRKHOESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• 别名: 4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.28530937
• LogD (pH = 7.4): 1.9085486
• Log P: 3.4513652
• 摩尔折射率: 74.7625 cm^3
• 极化性: 28.814919 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.73
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2