1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 573921
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-13-20-15(12-25-13)10-19(24)23-8-4-5-14(11-23)9-18-21-16-6-2-3-7-17(16)22-18/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,22)
• InChIKey: BEQSXNFRFRKPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1282198
• LogD (pH = 7.4): 2.3606412
• Log P: 2.3646917
• 摩尔折射率: 97.9038 cm^3
• 极化性: 38.978138 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4