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

• ChemBase编号: 664825
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C20H30FN3O/c1-22-12-3-2-5-18(22)10-11-20(25)24-14-4-13-23(15-16-24)19-8-6-17(21)7-9-19/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: MYMWSWGGPRCNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[3-(1-methyl-2-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): -0.6940574
• LogD (pH = 7.4): 0.69386005
• Log P: 2.6852708
• 摩尔折射率: 100.5853 cm^3
• 极化性: 38.17927 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4