[(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 505588
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: N1(c2nccs2)C[C@@H](CN2CCN(CCC2)C)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)c1nccs1
• InChI: InChI=1S/C16H28N4OS/c1-18-4-2-5-19(7-6-18)10-14-9-15(13-21)12-20(11-14)16-17-3-8-22-16/h3,8,14-15,21H,2,4-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: SKBSPHURAOEYOI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazol-2-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7854898
• LogD (pH = 7.4): -1.1830275
• Log P: 0.8302263
• 摩尔折射率: 92.5556 cm^3
• 极化性: 35.394012 Å^3
• 极化表面积: 42.84 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: -0.22
• LOG S: -0.37
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4