2-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 440630
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C22H32FN3O/c23-19-6-4-18(5-7-19)20(25-14-2-1-3-15-25)16-26-17-22(9-8-21(26)27)10-12-24-13-11-22/h4-7,20,24H,1-3,8-17H2
• InChIKey: KNLUFXWQTTZDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0383475
• LogD (pH = 7.4): -0.61362004
• Log P: 2.4876177
• 摩尔折射率: 106.5158 cm^3
• 极化性: 41.514046 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4