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

• ChemBase编号: 429499
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C(=O)Cc2sccc2)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)Cc1cccs1
• InChI: InChI=1S/C19H31N3O2S/c1-20-5-3-6-21(8-7-20)12-16-10-17(15-23)14-22(13-16)19(24)11-18-4-2-9-25-18/h2,4,9,16-17,23H,3,5-8,10-15H2,1H3/t16-,17+/m1/s1
• InChIKey: PUIXLOKDAAFSMF-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-thienylacetyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1171846
• LogD (pH = 7.4): -1.6120204
• Log P: 0.57017887
• 摩尔折射率: 103.2584 cm^3
• 极化性: 40.02823 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.77
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5