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

• ChemBase编号: 679834
• 分子式: C19H32N2O2S
• 平均质量: 352.53458
• 单一同位素质量: 352.21844927
• SMILES: C1([C@](CCN(C1)Cc1scc(c1)CN1CCCC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H32N2O2S/c1-18(2)14-21(9-6-19(18,22)15-23-3)12-17-10-16(13-24-17)11-20-7-4-5-8-20/h10,13,22H,4-9,11-12,14-15H2,1-3H3/t19-/m1/s1
• InChIKey: UORFQWZQWIFJGJ-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3504047
• LogD (pH = 7.4): 0.029751431
• Log P: 2.3412461
• 摩尔折射率: 100.991 cm^3
• 极化性: 39.50318 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.11
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6