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

• ChemBase编号: 414558
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCc2cscc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H28N2O2S/c21-13-17-9-16(10-19-6-1-2-7-19)11-20(12-17)18(22)4-3-15-5-8-23-14-15/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
• InChIKey: HEIHDJCCGJYYJT-IAGOWNOFSA-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]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-[3-(3-thienyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0154266
• LogD (pH = 7.4): -0.7669208
• Log P: 1.3810263
• 摩尔折射率: 94.7008 cm^3
• 极化性: 36.659454 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6