N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 652638
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(Cc1ccc(F)cc1)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O/c1-24-14-4-2-3-5-20(24)21(26)25(16-18-10-12-23-13-11-18)15-17-6-8-19(22)9-7-17/h6-13,20H,2-5,14-16H2,1H3
• InChIKey: ZDUUVZLXVLOBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49497843
• LogD (pH = 7.4): 2.348453
• Log P: 3.189429
• 摩尔折射率: 101.4613 cm^3
• 极化性: 39.087433 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5