N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 362991
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N(C(=O)c1nccnc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnccn1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(21-15-24-10-11-25-21)27(17-19-4-3-9-23-14-19)16-18-7-12-26(13-8-18)20-5-1-2-6-20/h3-4,9-11,14-15,18,20H,1-2,5-8,12-13,16-17H2
• InChIKey: PIGXJSFFHAEJHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9561728
• LogD (pH = 7.4): -0.9309351
• Log P: 1.5706532
• 摩尔折射率: 109.382 cm^3
• 极化性: 42.23563 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.13
• LOG S: -2.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6