1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 576313
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCC(CC1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H34N2O2/c29-21-26(18-22-8-3-1-4-9-22)14-7-15-28(20-26)25(30)19-27-16-12-24(13-17-27)23-10-5-2-6-11-23/h1-6,8-11,24,29H,7,12-21H2
• InChIKey: NXNOJOWKIDNUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: {3-benzyl-1-[(4-phenyl-1-piperidinyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1947652
• LogD (pH = 7.4): 2.925308
• Log P: 3.4706929
• 摩尔折射率: 121.9563 cm^3
• 极化性: 47.546535 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6