3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 701775
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-18-16-19-6-2-3-8-22(19)27(18)15-11-23(28)25-20-9-13-26(14-10-20)17-21-7-4-5-12-24-21/h2-8,12,16,20H,9-11,13-15,17H2,1H3,(H,25,28)
• InChIKey: SLRWTAVXDUKTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.758314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5483239
• LogD (pH = 7.4): 2.032687
• Log P: 2.2420535
• 摩尔折射率: 112.0784 cm^3
• 极化性: 44.6099 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6