1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 578136
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)Cc2cscc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C17H26N2O2S/c20-12-16-7-15(9-18-4-1-2-5-18)10-19(11-16)17(21)8-14-3-6-22-13-14/h3,6,13,15-16,20H,1-2,4-5,7-12H2/t15-,16-/m1/s1
• InChIKey: YHPFIUDXJBGURZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: [(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-(3-thienylacetyl)-3-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.459995
• LogD (pH = 7.4): -1.2114894
• Log P: 0.9364576
• 摩尔折射率: 90.0998 cm^3
• 极化性: 34.819893 Å^3
• 极化表面积: 43.78 Å^2