2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1-methylazepane

• ChemBase编号: 722012
• 分子式: C19H27F2N3O
• 平均质量: 351.4339864
• 单一同位素质量: 351.21221894
• SMILES: C(=O)(N1CCN(Cc2cc(cc(c2)F)F)CC1)C1N(C)CCCCC1
• Canonical SMILES: Fc1cc(CN2CCN(CC2)C(=O)C2CCCCCN2C)cc(c1)F
• InChI: InChI=1S/C19H27F2N3O/c1-22-6-4-2-3-5-18(22)19(25)24-9-7-23(8-10-24)14-15-11-16(20)13-17(21)12-15/h11-13,18H,2-10,14H2,1H3
• InChIKey: PJGGATGXSCSASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1-methylazepane
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1-methylazepane
• 别名: 2-{[4-(3,5-difluorobenzyl)-1-piperazinyl]carbonyl}-1-methylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34892786
• LogD (pH = 7.4): 1.621414
• Log P: 2.6724498
• 摩尔折射率: 95.2721 cm^3
• 极化性: 36.406445 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3