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

• ChemBase编号: 383977
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)nc(cs1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)c1scc(n1)CO
• InChI: InChI=1S/C17H30N4O2S/c1-19-3-2-4-20(6-5-19)8-14-7-15(11-22)10-21(9-14)17-18-16(12-23)13-24-17/h13-15,22-23H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: PDYDISIORFSDPX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4642544
• LogD (pH = 7.4): -1.8586522
• Log P: 0.14434844
• 摩尔折射率: 98.8493 cm^3
• 极化性: 37.86678 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: 0.42
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5