1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 642925
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc(sc3)C)CC2)cccc1)N1CCCC1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O2S/c1-16-22-17(15-27-16)14-23-12-8-18(9-13-23)26-20-7-3-2-6-19(20)21(25)24-10-4-5-11-24/h2-3,6-7,15,18H,4-5,8-14H2,1H3
• InChIKey: KNRLBEGTWMMGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7942755
• LogD (pH = 7.4): 2.0320973
• Log P: 2.1339731
• 摩尔折射率: 108.1246 cm^3
• 极化性: 41.453533 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5