{1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 617821
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-19-21-8-15-26(16-9-21)24(29)22-7-4-12-27(18-22)23-10-13-25(14-11-23)17-20-5-2-1-3-6-20/h1-3,5-6,21-23,28H,4,7-19H2
• InChIKey: BVAUFKHNVCBCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(1-benzylpiperidin-4-yl)piperidine-3-carbonyl]piperidin-4-yl}methanol
• 别名: {1-[(1'-benzyl-1,4'-bipiperidin-3-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6081293
• LogD (pH = 7.4): -1.3027568
• Log P: 1.5895367
• 摩尔折射率: 118.4376 cm^3
• 极化性: 46.175343 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.22
• LOG S: -4.01
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5