N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 456154
• 分子式: C21H25N3O2S2
• 平均质量: 415.5721
• 单一同位素质量: 415.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc3c(s2)cccc3)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N3O2S2/c25-28(26,16-17-7-2-1-3-8-17)22-13-18-9-6-12-24(14-18)15-21-23-19-10-4-5-11-20(19)27-21/h1-5,7-8,10-11,18,22H,6,9,12-16H2
• InChIKey: DFIDDJOZNDVFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.614056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3583465
• LogD (pH = 7.4): 2.8302433
• Log P: 3.031918
• 摩尔折射率: 112.8806 cm^3
• 极化性: 46.053238 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6