1-(furan-2-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 337494
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1c(c(sc1)CCN(C1CCN(Cc2occc2)CC1)C)C
• Canonical SMILES: CN(C1CCN(CC1)Cc1ccco1)CCc1scnc1C
• InChI: InChI=1S/C17H25N3OS/c1-14-17(22-13-18-14)7-8-19(2)15-5-9-20(10-6-15)12-16-4-3-11-21-16/h3-4,11,13,15H,5-10,12H2,1-2H3
• InChIKey: ZFUKOLQJJQAREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine
• 别名: 1-(2-furylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6143432
• LogD (pH = 7.4): -0.42381373
• Log P: 1.937432
• 摩尔折射率: 91.5047 cm^3
• 极化性: 35.13189 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.17
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6