N-methyl-4-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide

• ChemBase编号: 494375
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H27N3OS/c1-24(14-20-23-18-6-2-3-7-19(18)26-20)21(25)16-10-8-15(9-11-16)17-5-4-12-22-13-17/h8-11,17,22H,2-7,12-14H2,1H3
• InChIKey: LUEDZTUUDJJVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide
• 别名: N-methyl-4-piperidin-3-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15057686
• LogD (pH = 7.4): 0.86327606
• Log P: 3.369299
• 摩尔折射率: 106.4183 cm^3
• 极化性: 40.60862 Å^3
• 极化表面积: 45.23 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: 3.48
• LOG S: -4.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4