N-(2-methoxyethyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 653900
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)Cn1nccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H31N5O3/c1-27-13-8-20-19(26)16-4-2-9-23(14-16)17-5-11-22(12-6-17)18(25)15-24-10-3-7-21-24/h3,7,10,16-17H,2,4-6,8-9,11-15H2,1H3,(H,20,26)
• InChIKey: SQAHIPDUZBGBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(1H-pyrazol-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.244017
• LogD (pH = 7.4): -2.9707937
• Log P: -0.85491914
• 摩尔折射率: 114.103 cm^3
• 极化性: 39.812244 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7