[3-(3-phenylpropyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 748783
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H37N3O/c30-22-26(14-6-10-23-8-2-1-3-9-23)15-7-17-29(21-26)25-12-18-28(19-13-25)20-24-11-4-5-16-27-24/h1-5,8-9,11,16,25,30H,6-7,10,12-15,17-22H2
• InChIKey: YPDPKVCIQWGTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-phenylpropyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-phenylpropyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(3-phenylpropyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.071251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37520918
• LogD (pH = 7.4): 0.99623716
• Log P: 3.585327
• 摩尔折射率: 124.0571 cm^3
• 极化性: 48.82939 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: -3.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8