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

• ChemBase编号: 517216
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H37N3O2/c1-4-28(18-23-10-12-25(13-11-23)27-21(2)30)19-24-8-6-15-29(20-24)16-14-22-7-5-9-26(17-22)31-3/h5,7,9-13,17,24H,4,6,8,14-16,18-20H2,1-3H3,(H,27,30)
• InChIKey: WGTOKSTYOXVGFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.726508
• LogD (pH = 7.4): 0.86586326
• Log P: 3.8935876
• 摩尔折射率: 130.2134 cm^3
• 极化性: 49.847004 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8