(4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 648294
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: C1([C@](CCN(C1)Cc1scc(c1)CN1CCCCC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H32N2OS/c1-18(2)15-21(10-7-19(18,3)22)13-17-11-16(14-23-17)12-20-8-5-4-6-9-20/h11,14,22H,4-10,12-13,15H2,1-3H3/t19-/m0/s1
• InChIKey: FGRFSMJVTRQYPB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5199263
• LogD (pH = 7.4): 0.8532349
• Log P: 3.1895983
• 摩尔折射率: 99.2971 cm^3
• 极化性: 38.81459 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4