1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 729299
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C19H22N4OS/c1-13-17(25-12-20-13)8-9-18(24)23-10-4-5-14(11-23)19-21-15-6-2-3-7-16(15)22-19/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,22)
• InChIKey: NHLUGLSPLPXNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 摩尔折射率: 98.3136 cm^3
• 极化性: 38.97707 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
• Acid pKa: 11.7275305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.254594
• LogD (pH = 7.4): 2.450256
• Log P: 2.4535072

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89