1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 672714
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3S/c26-21(18-13-29-14-22-18)25-5-1-2-17(12-25)24-8-6-23(7-9-24)11-16-3-4-19-20(10-16)28-15-27-19/h3-4,10,13-14,17H,1-2,5-9,11-12,15H2
• InChIKey: BKSJGYRNGJCXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17672704
• LogD (pH = 7.4): 1.5258255
• Log P: 1.9949166
• 摩尔折射率: 111.4261 cm^3
• 极化性: 43.046494 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4