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

• ChemBase编号: 568633
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3S/c1-16-23-19(14-30-16)22(27)26-6-2-3-18(13-26)25-9-7-24(8-10-25)12-17-4-5-20-21(11-17)29-15-28-20/h4-5,11,14,18H,2-3,6-10,12-13,15H2,1H3
• InChIKey: GTYBLCVPELPGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.066085845
• LogD (pH = 7.4): 1.6401863
• Log P: 2.1179812
• 摩尔折射率: 115.8668 cm^3
• 极化性: 44.80249 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: 2.38
• LOG S: -1.43
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4