{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 711485
• 分子式: C21H37N3O2S
• 平均质量: 395.60238
• 单一同位素质量: 395.26064844
• SMILES: n1c(csc1CN(CC1OCCC1)CC1CCN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1scc(n1)C(C)C)CC1CCCO1
• InChI: InChI=1S/C21H37N3O2S/c1-17(2)20-16-27-21(22-20)15-24(14-19-5-4-11-26-19)13-18-6-8-23(9-7-18)10-12-25-3/h16-19H,4-15H2,1-3H3
• InChIKey: UIIHVQQXWWHNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4672787
• LogD (pH = 7.4): 0.7442239
• Log P: 2.8805146
• 摩尔折射率: 112.4963 cm^3
• 极化性: 44.146164 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.45
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8