1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 862291
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)scc2c1CCCC2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H28N2O2S/c22-16-5-3-9-21(12-16)15-7-10-20(11-8-15)19(23)18-17-6-2-1-4-14(17)13-24-18/h13,15-16,22H,1-12H2
• InChIKey: WEHDSXWWGDVPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8101974
• LogD (pH = 7.4): 0.7328167
• Log P: 2.4386425
• 摩尔折射率: 98.2565 cm^3
• 极化性: 37.412994 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2