[(3S,5R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 742775
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H28N4O2S/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17-18(8-14)20-25-19-17/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FUABJLILPWXKKB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0892317
• LogD (pH = 7.4): -0.7790075
• Log P: 1.5101106
• 摩尔折射率: 102.5984 cm^3
• 极化性: 40.521492 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.5
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8