8-[1-(4-fluorophenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 738197
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCN(c3ccc(cc3)F)CC1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H28FN3O/c1-22-15-20(14-19(22)25)8-12-24(13-9-20)18-6-10-23(11-7-18)17-4-2-16(21)3-5-17/h2-5,18H,6-15H2,1H3
• InChIKey: OIENDMQMLGCIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(4-fluorophenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[1-(4-fluorophenyl)-4-piperidinyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.707883
• LogD (pH = 7.4): -0.4574745
• Log P: 1.6907724
• 摩尔折射率: 98.7152 cm^3
• 极化性: 37.454147 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2