2-(4-hydroxypiperidin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 444023
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)CN2CCC(CC2)O)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CN1CCC(CC1)O
• InChI: InChI=1S/C20H31N3O3/c1-26-19-6-2-4-16(12-19)13-23-9-3-5-17(14-23)21-20(25)15-22-10-7-18(24)8-11-22/h2,4,6,12,17-18,24H,3,5,7-11,13-15H2,1H3,(H,21,25)
• InChIKey: PCPNEJNODBLQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.983632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1334522
• LogD (pH = 7.4): -0.18262957
• Log P: 0.45395672
• 摩尔折射率: 102.822 cm^3
• 极化性: 40.206356 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.16
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5