1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 769376
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C#Cc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H25NO3/c1-27-21-9-5-8-20(16-21)17-23(18-25)12-14-24(15-13-23)22(26)11-10-19-6-3-2-4-7-19/h2-9,16,25H,12-15,17-18H2,1H3
• InChIKey: NGPGPXWUDRIHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
• 别名: [4-(3-methoxybenzyl)-1-(3-phenyl-2-propynoyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3699758
• LogD (pH = 7.4): 3.3699758
• Log P: 3.3699758
• 摩尔折射率: 104.1635 cm^3
• 极化性: 40.771545 Å^3
• 极化表面积: 49.77 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: 2.83
• LOG S: -4.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5