N-(2-methoxyethyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 430977
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1nccnc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H29N5O3/c1-27-12-8-22-18(25)15-3-2-9-24(14-15)16-4-10-23(11-5-16)19(26)17-13-20-6-7-21-17/h6-7,13,15-16H,2-5,8-12,14H2,1H3,(H,22,25)
• InChIKey: BGSBHIPXOZNBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.533959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5147634
• LogD (pH = 7.4): -3.1660647
• Log P: -1.1526741
• 摩尔折射率: 101.6854 cm^3
• 极化性: 39.168476 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6