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

• ChemBase编号: 787081
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: N1(C(=O)c2nsnc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1nsnc1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O3S/c26-20(17-11-21-29-22-17)25-5-1-2-16(13-25)24-8-6-23(7-9-24)12-15-3-4-18-19(10-15)28-14-27-18/h3-4,10-11,16H,1-2,5-9,12-14H2
• InChIKey: ZIUSGKHANDYTCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4149968
• LogD (pH = 7.4): 1.2755432
• Log P: 1.7185755
• 摩尔折射率: 110.9939 cm^3
• 极化性: 42.239967 Å^3
• 极化表面积: 71.03 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -0.23
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4