N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 685512
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C27H35N3O2/c1-28-20-23(24-11-5-6-12-25(24)28)17-27(31)29(2)18-21-9-8-15-30(19-21)16-14-22-10-4-7-13-26(22)32-3/h4-7,10-13,20-21H,8-9,14-19H2,1-3H3
• InChIKey: QVAATPOKFFMTTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78729105
• LogD (pH = 7.4): 2.4066126
• Log P: 3.9582684
• 摩尔折射率: 130.9655 cm^3
• 极化性: 51.638855 Å^3
• 极化表面积: 37.71 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: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.19
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7