[(3R,5R)-1-[5-(propan-2-yl)thiophene-3-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 473733
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)cc(sc1)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C19H30N2O2S/c1-14(2)18-8-17(13-24-18)19(23)21-10-15(7-16(11-21)12-22)9-20-5-3-4-6-20/h8,13-16,22H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GARARXGBBLLLQM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[5-(propan-2-yl)thiophene-3-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-isopropylthiophene-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0522813
• LogD (pH = 7.4): 0.23010394
• Log P: 2.3337407
• 摩尔折射率: 100.1003 cm^3
• 极化性: 38.217545 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5