1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 656259
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-23-12-3-2-5-20(23)10-11-21(26)25-14-4-13-24(15-16-25)17-18-6-8-19(22)9-7-18/h6-9,20H,2-5,10-17H2,1H3
• InChIKey: FRPBEDRELKRIFC-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-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]-1,4-diazepane

理论计算性质

Provided by Chembridge

• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 104.6994 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6979854
• LogD (pH = 7.4): 0.24373747
• Log P: 2.5186238