(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 524808
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c1(c(ccs1)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1sccc1C
• InChI: InChI=1S/C18H23NO2S/c1-13-7-9-22-18(13)12-19-8-6-16(17(20)11-19)14-4-3-5-15(10-14)21-2/h3-5,7,9-10,16-17,20H,6,8,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CSGXZDBWBCKKEC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(3-methoxyphenyl)-1-[(3-methyl-2-thienyl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.45674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19805112
• LogD (pH = 7.4): 1.7280637
• Log P: 3.4575133
• 摩尔折射率: 91.0651 cm^3
• 极化性: 35.23184 Å^3
• 极化表面积: 32.7 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: 3.49
• LOG S: -3.48
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4