N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 603855
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c(oc(c1)C)C)C(=O)NC[C@H]1[C@@H](CN(Cc2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1sccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-12-5-7-25-18(12)11-21-6-4-15(17(22)10-21)9-20-19(23)16-8-13(2)24-14(16)3/h5,7-8,15,17,22H,4,6,9-11H2,1-3H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: HAPKEETYXWKMMT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(3-methyl-2-thienyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.2667265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95254576
• LogD (pH = 7.4): 0.68697196
• Log P: 2.1917663
• 摩尔折射率: 100.9214 cm^3
• 极化性: 37.89829 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.97
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5