4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 373900
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H23N5O2S/c1-17-16-19-13(11-24-16)15(22)21-6-3-12(4-7-21)14-18-5-8-20(14)9-10-23-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,17,19)
• InChIKey: CIEOBYOEXCCAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25148484
• LogD (pH = 7.4): 0.89440745
• Log P: 0.9239069
• 摩尔折射率: 94.5652 cm^3
• 极化性: 35.02223 Å^3
• 极化表面积: 72.28 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: -1.05
• LOG S: -2.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6