(3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol

• ChemBase编号: 717265
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: [C@H]1(CN(CC[C@H]1O)C)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cscc1)C[C@@H]1CN(C)CC[C@H]1O
• InChI: InChI=1S/C13H22N2OS/c1-14-5-3-13(16)12(8-14)9-15(2)7-11-4-6-17-10-11/h4,6,10,12-13,16H,3,5,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: POQYGPCOMYOBTA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-methyl-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-1-methyl-3-{[methyl(3-thienylmethyl)amino]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.829462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7244346
• LogD (pH = 7.4): -0.9493261
• Log P: 1.0256147
• 摩尔折射率: 73.1419 cm^3
• 极化性: 28.490042 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: 1.56
• LOG S: -0.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4