1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 833048
• 分子式: C21H27ClN4O2S
• 平均质量: 434.98268
• 单一同位素质量: 434.1543248
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C21H27ClN4O2S/c22-20-19(29-21(24-20)26-8-1-2-9-26)14-25-7-3-4-16(13-25)23-15-5-6-17-18(12-15)28-11-10-27-17/h5-6,12,16,23H,1-4,7-11,13-14H2
• InChIKey: KAWQVOOCPSQSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1034389
• LogD (pH = 7.4): 3.6893046
• Log P: 3.981384
• 摩尔折射率: 119.3536 cm^3
• 极化性: 44.746502 Å^3
• 极化表面积: 49.86 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: 1
• Log P: 4.7
• LOG S: -5.2
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5