N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyrazin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 825517
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N(C(=O)CCc1nccnc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCc1cnccn1
• InChI: InChI=1S/C24H33N5O/c30-24(8-7-22-17-26-12-13-27-22)29(19-21-4-3-11-25-16-21)18-20-9-14-28(15-10-20)23-5-1-2-6-23/h3-4,11-13,16-17,20,23H,1-2,5-10,14-15,18-19H2
• InChIKey: JVXSCSAVTQIIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyrazin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(pyrazin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-pyrazinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0433893
• LogD (pH = 7.4): -1.0181358
• Log P: 1.4834528
• 摩尔折射率: 117.9826 cm^3
• 极化性: 46.129242 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8