2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 723608
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O2/c21-17-6-4-5-16(13-17)18-7-2-1-3-10-24(18)20(26)15-8-11-23(12-9-15)14-19(22)25/h4-6,13,15,18H,1-3,7-12,14H2,(H2,22,25)
• InChIKey: FPYMINQYNCHUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(3-fluorophenyl)azepane-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(3-fluorophenyl)-1-azepanyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.06583853
• LogD (pH = 7.4): 1.5723855
• Log P: 1.7966073
• 摩尔折射率: 99.1346 cm^3
• 极化性: 38.26244 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.848567
• 质子受体: 3
• 质子供体: 1