N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 568012
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: n1c(sc(c1C)C)C(NC1CCN(Cc2occc2)CC1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H27N3OS/c1-4-17(18-19-13(2)14(3)23-18)20-15-7-9-21(10-8-15)12-16-6-5-11-22-16/h5-6,11,15,17,20H,4,7-10,12H2,1-3H3
• InChIKey: GYAWXARMXHKBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidin-4-amine
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-furylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1158259
• LogD (pH = 7.4): 1.4009418
• Log P: 2.9435973
• 摩尔折射率: 94.9617 cm^3
• 极化性: 36.973064 Å^3
• 极化表面积: 41.3 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 6