1-(1,3-thiazol-4-ylmethyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 511009
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: n1(c(ncc1)C1CCN(Cc2ncsc2)CC1)Cc1ncsc1
• Canonical SMILES: s1cnc(c1)CN1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C16H19N5S2/c1-4-20(7-14-9-22-11-18-14)5-2-13(1)16-17-3-6-21(16)8-15-10-23-12-19-15/h3,6,9-13H,1-2,4-5,7-8H2
• InChIKey: YAWHKPOUYNOZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-4-ylmethyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1,3-thiazol-4-ylmethyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(1,3-thiazol-4-ylmethyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8779872
• LogD (pH = 7.4): 1.3145995
• Log P: 1.617618
• 摩尔折射率: 92.6741 cm^3
• 极化性: 35.430164 Å^3
• 极化表面积: 46.84 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: 0.11
• LOG S: -2.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5