3,3,3-trifluoro-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 502063
• 分子式: C18H28F3N3O2
• 平均质量: 375.4290296
• 单一同位素质量: 375.21336181
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC(F)(F)F)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)CC(F)(F)F
• InChI: InChI=1S/C18H28F3N3O2/c19-18(20,21)12-16(25)22-10-5-15(6-11-22)24-9-3-4-14(13-24)17(26)23-7-1-2-8-23/h14-15H,1-13H2
• InChIKey: OLXMXRONEATQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-1'-(3,3,3-trifluoropropanoyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 10.886341
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5980291
• LogD (pH = 7.4): -1.3038725
• Log P: 0.6092464
• 摩尔折射率: 92.6543 cm^3
• 极化性: 34.96181 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.11
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3