5-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 776514
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c1(ncc(s1)CN1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H33N5O2S/c1-25(2)23-24-13-20(31-23)16-27-7-3-4-19(15-27)28-10-8-26(9-11-28)14-18-5-6-21-22(12-18)30-17-29-21/h5-6,12-13,19H,3-4,7-11,14-17H2,1-2H3
• InChIKey: KYGROXJYROIEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1456829
• LogD (pH = 7.4): 1.8329107
• Log P: 3.177204
• 摩尔折射率: 125.155 cm^3
• 极化性: 48.353027 Å^3
• 极化表面积: 44.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -0.92
• 极化表面积: 44.31 Å^2
• 可自由旋转的化学键: 5