3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 508916
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H29N3O/c1-18-21-9-5-6-10-22(21)26-23(18)17-27-15-13-19(14-16-27)11-12-24(28)25-20-7-3-2-4-8-20/h2-10,19,26H,11-17H2,1H3,(H,25,28)
• InChIKey: IWMQASYWGUJEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.202676
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3143498
• LogD (pH = 7.4): 2.8265574
• Log P: 4.58741
• 摩尔折射率: 116.4412 cm^3
• 极化性: 45.534218 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.37
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6