3-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol

• ChemBase编号: 400070
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: N1(CC(O)CO)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC(CN1CCC(CC1)(CO)Cc1cccc(c1)OC)O
• InChI: InChI=1S/C17H27NO4/c1-22-16-4-2-3-14(9-16)10-17(13-20)5-7-18(8-6-17)11-15(21)12-19/h2-4,9,15,19-21H,5-8,10-13H2,1H3
• InChIKey: CYPVLMHCZYQEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol
• IUPAC传统名: 3-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propane-1,2-diol
• 别名: 3-[4-(hydroxymethyl)-4-(3-methoxybenzyl)-1-piperidinyl]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.964231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5915549
• LogD (pH = 7.4): -0.8919863
• Log P: 0.44709507
• 摩尔折射率: 86.3425 cm^3
• 极化性: 33.844448 Å^3
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -0.82
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 6