[(3R,5R)-1-(3-methyl-1-benzothiophene-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 659441
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)sc2c(c1C)cccc2
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-15-18-6-2-3-7-19(18)26-20(15)21(25)23-12-16(10-17(13-23)14-24)11-22-8-4-5-9-22/h2-3,6-7,16-17,24H,4-5,8-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JVWHQFYWVYNZKQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-methyl-1-benzothiophene-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-methyl-1-benzothiophene-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(3-methyl-1-benzothien-2-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68230623
• LogD (pH = 7.4): 0.61800927
• Log P: 2.6977358
• 摩尔折射率: 107.108 cm^3
• 极化性: 42.04816 Å^3
• 极化表面积: 43.78 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: 3.03
• LOG S: -4.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4