3-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-ol

• ChemBase编号: 665351
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(sc2c1CCCC2)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H27N3OS/c1-18(2)11-16(20)8-5-9-19(12-16)10-15-17-13-6-3-4-7-14(13)21-15/h20H,3-12H2,1-2H3
• InChIKey: VPIYUYDEJZZDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1797397
• LogD (pH = 7.4): -0.19325806
• Log P: 1.8230872
• 摩尔折射率: 87.5448 cm^3
• 极化性: 34.093678 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.85
• LOG S: -2.88
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4