1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 414888
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H32N4O2S/c1-15-20-18(14-26-15)9-19(25)23-11-16(8-17(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h14,16-17,24H,3-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RFQNGVUCLGVYST-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8637154
• LogD (pH = 7.4): -2.357211
• Log P: -0.17499468
• 摩尔折射率: 105.6456 cm^3
• 极化性: 40.921936 Å^3
• 极化表面积: 59.91 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: 1
• Log P: -0.2
• LOG S: -2.64
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5