1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 397313
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-23-11-2-4-18(16-23)7-10-21(26)25-13-3-12-24(14-15-25)17-19-5-8-20(22)9-6-19/h5-6,8-9,18H,2-4,7,10-17H2,1H3
• InChIKey: MSAXFIKFSAWNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[3-(1-methyl-3-piperidinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7156339
• LogD (pH = 7.4): 0.41066855
• Log P: 2.389068
• 摩尔折射率: 104.8292 cm^3
• 极化性: 40.401413 Å^3
• 极化表面积: 26.79 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: 2.77
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5