1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 716787
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(c2ncc(C(=O)C)cc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(cn1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-16(25)18-6-7-20(22-14-18)23-10-8-21(15-24,9-11-23)13-17-4-3-5-19(12-17)26-2/h3-7,12,14,24H,8-11,13,15H2,1-2H3
• InChIKey: VUCCWQOCJOPGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-(hydroxymethyl)-4-(3-methoxybenzyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.051772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4525096
• LogD (pH = 7.4): 2.5909736
• Log P: 2.5930848
• 摩尔折射率: 103.1456 cm^3
• 极化性: 39.120335 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6