pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 444296
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H25N3OS/c23-19(16-6-3-4-10-20-16)14-8-11-22(12-9-14)13-18-21-15-5-1-2-7-17(15)24-18/h3-4,6,10,14,19,23H,1-2,5,7-9,11-13H2
• InChIKey: MCINGELYTNOJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• 别名: pyridin-2-yl[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80615544
• LogD (pH = 7.4): 2.4066594
• Log P: 2.6841006
• 摩尔折射率: 96.3537 cm^3
• 极化性: 37.573948 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.552053

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -1.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4