1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 784725
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C19H29N5OS/c1-15-21-17(14-26-15)13-18(25)23-10-5-16(6-11-23)19-20-7-12-24(19)9-4-8-22(2)3/h7,12,14,16H,4-6,8-11,13H2,1-3H3
• InChIKey: MJKAUKLFAZOCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.102649
• LogD (pH = 7.4): -1.2759176
• Log P: 0.9956887
• 摩尔折射率: 105.2312 cm^3
• 极化性: 40.3026 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7