3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 480916
• 分子式: C24H36FN3O
• 平均质量: 401.5605432
• 单一同位素质量: 401.28424101
• SMILES: N1(C2CCN(c3c(cc(cc3)F)C)CC2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C24H36FN3O/c1-19-17-21(25)7-8-23(19)26-15-10-22(11-16-26)28-14-4-5-20(18-28)6-9-24(29)27-12-2-3-13-27/h7-8,17,20,22H,2-6,9-16,18H2,1H3
• InChIKey: GLUFRVSYBQVYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(4-fluoro-2-methylphenyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16724202
• LogD (pH = 7.4): 1.3094057
• Log P: 3.5946605
• 摩尔折射率: 117.8329 cm^3
• 极化性: 44.7381 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: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5