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

• ChemBase编号: 684827
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3S/c1-16-21(30-14-23-16)22(27)26-6-2-3-18(13-26)25-9-7-24(8-10-25)12-17-4-5-19-20(11-17)29-15-28-19/h4-5,11,14,18H,2-3,6-10,12-13,15H2,1H3
• InChIKey: VJBLSYDQUSMBLG-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-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(4-methyl-1,3-thiazol-5-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): -0.16641563
• LogD (pH = 7.4): 1.4903628
• Log P: 1.8728758
• 摩尔折射率: 116.1737 cm^3
• 极化性: 44.804768 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: -1.11
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4