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

• ChemBase编号: 508747
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O2S/c1-2-20(16-25(7-1)19-5-12-28-13-6-19)24-10-8-23(9-11-24)15-18-3-4-21-22(14-18)27-17-26-21/h3-4,14,19-20H,1-2,5-13,15-17H2
• InChIKey: IPQZMGVWRDIQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(thian-4-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(thian-4-yl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2618437
• LogD (pH = 7.4): -0.022340365
• Log P: 2.721865
• 摩尔折射率: 116.1011 cm^3
• 极化性: 45.869743 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.34
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4