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

• ChemBase编号: 561016
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: C1([C@](CCN(C1)Cc1scc(c1)CN1CCCC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H30N2OS/c1-17(2)14-20(9-6-18(17,3)21)12-16-10-15(13-22-16)11-19-7-4-5-8-19/h10,13,21H,4-9,11-12,14H2,1-3H3/t18-/m0/s1
• InChIKey: WMFGCMAYTWPZTC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-{[4-(pyrrolidin-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): -3.0526147
• LogD (pH = 7.4): 0.29654428
• Log P: 2.7450297
• 摩尔折射率: 94.6961 cm^3
• 极化性: 36.97131 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: 2.13
• LOG S: -2.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4