1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 613040
• 分子式: C20H28F2N2OS
• 平均质量: 382.5109264
• 单一同位素质量: 382.18904097
• SMILES: N1(C(=O)CCSC)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2OS/c1-26-12-8-19(25)24-11-7-16(14-24)15-5-9-23(10-6-15)13-17-3-2-4-18(21)20(17)22/h2-4,15-16H,5-14H2,1H3
• InChIKey: ILKQMEKZZSYHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0361259
• LogD (pH = 7.4): 2.7452853
• Log P: 3.2305458
• 摩尔折射率: 104.073 cm^3
• 极化性: 39.774376 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5