[(3R,5R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 679823
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-21-18-5-4-17(9-19(18)26-14)20(25)23-11-15(8-16(12-23)13-24)10-22-6-2-3-7-22/h4-5,9,15-16,24H,2-3,6-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: NNMTURSEOJOCKZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9508262
• LogD (pH = 7.4): -0.6785601
• Log P: 1.4391409
• 摩尔折射率: 104.454 cm^3
• 极化性: 41.160625 Å^3
• 极化表面积: 56.67 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: 0.67
• LOG S: -3.85
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4