3-(2-methyl-1,3-benzothiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 441771
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1c2c(sc1C)ccc(c2)NC(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5OS/c1-14-22-18-10-16(6-7-19(18)27-14)23-20(26)24-17-5-3-9-25(13-17)12-15-4-2-8-21-11-15/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H2,23,24,26)
• InChIKey: XEUKEJMUEHOVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-methyl-1,3-benzothiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• 别名: N-(2-methyl-1,3-benzothiazol-5-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.019976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37887636
• LogD (pH = 7.4): 2.010546
• Log P: 2.3553872
• 摩尔折射率: 107.6918 cm^3
• 极化性: 42.089947 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4