[(3S,5R)-1-(5-ethylthiophene-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 321259
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)cc(sc1)CC
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C18H28N2O3S/c1-2-17-8-16(13-24-17)18(22)20-10-14(7-15(11-20)12-21)9-19-3-5-23-6-4-19/h8,13-15,21H,2-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: OPJXVEUHWLNKBW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-ethylthiophene-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-ethylthiophene-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(5-ethyl-3-thienyl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3091584
• LogD (pH = 7.4): 1.1978614
• Log P: 1.4224237
• 摩尔折射率: 97.1622 cm^3
• 极化性: 37.09225 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5