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

• ChemBase编号: 844205
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: c1(cc(sc1)CN1C[C@H]([C@](CC1)(O)C)C)CN1CCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H28N2OS/c1-14-10-19(8-5-17(14,2)20)12-16-9-15(13-21-16)11-18-6-3-4-7-18/h9,13-14,20H,3-8,10-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: LLUUNBDTDNMLRG-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6325839
• LogD (pH = 7.4): -0.31920192
• Log P: 2.252678
• 摩尔折射率: 90.3532 cm^3
• 极化性: 35.128387 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: 1.59
• LOG S: -1.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4