6-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-benzothiazole

• ChemBase编号: 586924
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc2c(s1)cc(cc2)C)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21N3OS/c1-14-6-7-17-18(10-14)24-19(21-17)22-9-3-5-16(12-22)23-13-15-4-2-8-20-11-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: QBBMQEVCRCBVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 6-methyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,3-benzothiazole
• 别名: 6-methyl-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.283724
• LogD (pH = 7.4): 4.3437424
• Log P: 4.344577
• 摩尔折射率: 96.7822 cm^3
• 极化性: 38.21658 Å^3
• 极化表面积: 38.25 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: 3.09
• LOG S: -3.01
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4