{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 377485
• 分子式: C25H39N5S
• 平均质量: 441.67566
• 单一同位素质量: 441.29261727
• SMILES: n1c(csc1CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1scc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C25H39N5S/c1-20(2)24-19-31-25(27-24)18-29(16-21-4-10-26-11-5-21)17-22-6-14-30(15-7-22)23-8-12-28(3)13-9-23/h4-5,10-11,19-20,22-23H,6-9,12-18H2,1-3H3
• InChIKey: CICYTKUIYLHRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8312821
• LogD (pH = 7.4): -0.16984132
• Log P: 3.042508
• 摩尔折射率: 131.1049 cm^3
• 极化性: 51.15013 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.24
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7