4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase编号: 411617
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3c(OC)cccc3)CC2)cc1
• Canonical SMILES: COc1ccccc1CNC1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C28H33N3O2/c1-21(22-8-4-3-5-9-22)30-28(32)23-12-14-26(15-13-23)31-18-16-25(17-19-31)29-20-24-10-6-7-11-27(24)33-2/h3-15,21,25,29H,16-20H2,1-2H3,(H,30,32)
• InChIKey: ALBJNGRZELPJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-(4-{[(2-methoxyphenyl)methyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• 别名: 4-{4-[(2-methoxybenzyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4057677
• LogD (pH = 7.4): 2.7560477
• Log P: 4.507214
• 摩尔折射率: 134.7253 cm^3
• 极化性: 51.556305 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.8
• LOG S: -6.47
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7