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

• ChemBase编号: 630362
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-18(27)24-21-8-6-19(7-9-21)16-25-12-10-23(17-26,11-13-25)15-20-4-3-5-22(14-20)28-2/h3-9,14,26H,10-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: DWTHSDWOMJZRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35842067
• LogD (pH = 7.4): 1.316462
• Log P: 2.7297156
• 摩尔折射率: 113.5633 cm^3
• 极化性: 43.39131 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.24
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6