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

• ChemBase编号: 850722
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O3S/c1-15-20(30-23-22-15)21(27)26-6-2-3-17(13-26)25-9-7-24(8-10-25)12-16-4-5-18-19(11-16)29-14-28-18/h4-5,11,17H,2-3,6-10,12-14H2,1H3
• InChIKey: DSKVKPSQUATDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.12932731
• LogD (pH = 7.4): 1.4820985
• Log P: 1.8028207
• 摩尔折射率: 115.2633 cm^3
• 极化性: 43.984325 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: 1.61
• LOG S: -0.76
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4