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

• ChemBase编号: 636276
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O2/c29-23(27-16-19-4-3-11-25-15-19)8-7-18-9-12-28(13-10-18)24(30)14-20-17-26-22-6-2-1-5-21(20)22/h1-6,11,15,17-18,26H,7-10,12-14,16H2,(H,27,29)
• InChIKey: BPBSHXZLULZJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.272361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9074413
• LogD (pH = 7.4): 1.9789668
• Log P: 1.9799806
• 摩尔折射率: 116.8003 cm^3
• 极化性: 46.17584 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.87
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7