2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(methanesulfonylmethyl)pyridine

• ChemBase编号: 355832
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: S(=O)(=O)(Cc1cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1)C
• Canonical SMILES: Fc1cc(ccc1Oc1ccc(cn1)CS(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C18H21FN2O3S/c1-25(22,23)13-15-5-7-18(20-11-15)24-17-6-4-14(10-16(17)19)12-21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: PJPHWVLWDPSLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(methanesulfonylmethyl)pyridine
• IUPAC传统名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(methanesulfonylmethyl)pyridine
• 别名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-[(methylsulfonyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 17.805326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.625705
• LogD (pH = 7.4): 1.1467743
• Log P: 1.942659
• 摩尔折射率: 95.7601 cm^3
• 极化性: 37.297794 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.57
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6