1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 750038
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: n1c(csc1C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H22N2OS/c1-14(21)18(16-6-4-3-5-7-16)8-10-20(11-9-18)12-17-13-22-15(2)19-17/h3-7,13H,8-12H2,1-2H3
• InChIKey: VOJLSSPPHJZGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.634287
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3671098
• LogD (pH = 7.4): 2.7267447
• Log P: 2.8705263
• 摩尔折射率: 90.2566 cm^3
• 极化性: 35.052673 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4