1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 483465
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)CCc2cscc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H28N2O3S/c21-13-17-9-16(10-19-4-6-23-7-5-19)11-20(12-17)18(22)2-1-15-3-8-24-14-15/h3,8,14,16-17,21H,1-2,4-7,9-13H2/t16-,17-/m1/s1
• InChIKey: GZUPXTASBLXALC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-[3-(3-thienyl)propanoyl]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): -1.0186347
• LogD (pH = 7.4): 0.5132813
• Log P: 0.75672835
• 摩尔折射率: 96.2343 cm^3
• 极化性: 37.369255 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6