[3-(3-phenylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 713068
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H37N3O/c30-22-26(13-4-9-23-7-2-1-3-8-23)14-6-16-29(21-26)25-11-17-28(18-12-25)20-24-10-5-15-27-19-24/h1-3,5,7-8,10,15,19,25,30H,4,6,9,11-14,16-18,20-22H2
• InChIKey: NEZALBHPXJDXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-phenylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-phenylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(3-phenylpropyl)-1'-(3-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0750024
• LogD (pH = 7.4): 0.83604115
• Log P: 3.503855
• 摩尔折射率: 124.5793 cm^3
• 极化性: 48.82852 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8