1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 516065
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C(=O)CCCc2sccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H30N2O2S/c22-15-17-11-16(12-20-8-1-2-9-20)13-21(14-17)19(23)7-3-5-18-6-4-10-24-18/h4,6,10,16-17,22H,1-3,5,7-9,11-15H2/t16-,17-/m1/s1
• InChIKey: XJASYQFFSNWCKM-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: {(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-[4-(2-thienyl)butanoyl]-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): -1.4384186
• LogD (pH = 7.4): -0.18991275
• Log P: 1.9580343
• 摩尔折射率: 99.2399 cm^3
• 极化性: 38.500233 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7