{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 852680
• 分子式: C23H34N4OS
• 平均质量: 414.60726
• 单一同位素质量: 414.24533273
• SMILES: n1c(sc2c1CCCC2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc2c(s1)CCCC2)Cc1ccncc1
• InChI: InChI=1S/C23H34N4OS/c1-28-15-14-26-12-8-20(9-13-26)17-27(16-19-6-10-24-11-7-19)18-23-25-21-4-2-3-5-22(21)29-23/h6-7,10-11,20H,2-5,8-9,12-18H2,1H3
• InChIKey: FAABNDOAAYMYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.071207
• LogD (pH = 7.4): 1.0529598
• Log P: 3.0524435
• 摩尔折射率: 119.9009 cm^3
• 极化性: 46.540115 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8