N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 436010
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(CC(CN(C(=O)CCc2cnccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCc1cccnc1
• InChI: InChI=1S/C26H36N4O/c31-26(13-12-22-7-4-14-27-17-22)30(19-23-8-5-15-28-18-23)21-24-9-6-16-29(20-24)25-10-2-1-3-11-25/h4-5,7-8,14-15,17-18,24-25H,1-3,6,9-13,16,19-21H2
• InChIKey: DHJQZSUZMIZLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(3-pyridinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30506566
• LogD (pH = 7.4): 0.74441105
• Log P: 3.3133347
• 摩尔折射率: 125.0655 cm^3
• 极化性: 48.878597 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8