N-(propan-2-yl)-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 526171
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C24H35N5O/c1-19(2)26-24(30)20-7-15-28(16-8-20)21-9-13-27(14-10-21)18-23-6-4-12-29(23)22-5-3-11-25-17-22/h3-6,11-12,17,19-21H,7-10,13-16,18H2,1-2H3,(H,26,30)
• InChIKey: LRVSMKGYQOCKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9274092
• LogD (pH = 7.4): -0.7080246
• Log P: 1.8685231
• 摩尔折射率: 131.793 cm^3
• 极化性: 47.85814 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.59
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5