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

• ChemBase编号: 752567
• 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)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H23N5O2S/c1-17-16-19-13(11-24-16)15(22)21-6-3-4-12(10-21)14-18-5-7-20(14)8-9-23-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,17,19)
• InChIKey: OMOBBONICXMKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42120424
• LogD (pH = 7.4): 1.0519935
• Log P: 1.0798144
• 摩尔折射率: 94.4112 cm^3
• 极化性: 35.02214 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: -1.01
• LOG S: -2.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6