N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-6-carboxamide

• ChemBase编号: 425737
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N(C(=O)c1cc2[nH]ccc2cc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H32N4O/c31-26(23-8-7-22-9-13-28-25(22)16-23)30(19-21-4-3-12-27-17-21)18-20-10-14-29(15-11-20)24-5-1-2-6-24/h3-4,7-9,12-13,16-17,20,24,28H,1-2,5-6,10-11,14-15,18-19H2
• InChIKey: IWZXGYHQJFREKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indole-6-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.052528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19208297
• LogD (pH = 7.4): 1.2173214
• Log P: 3.7189097
• 摩尔折射率: 125.1543 cm^3
• 极化性: 49.27025 Å^3
• 极化表面积: 52.23 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: 3.48
• LOG S: -5.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6