dimethyl(2-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 384367
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H25N5OS/c1-13-19-15(12-24-13)17(23)22-7-4-14(5-8-22)16-18-6-9-21(16)11-10-20(2)3/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: YJKOGGIWDNEBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5405753
• LogD (pH = 7.4): -0.5756381
• Log P: 0.95556355
• 摩尔折射率: 96.3144 cm^3
• 极化性: 36.432224 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5