N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 544131
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(Cc2cnccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-22-12-9-19-17(21)5-4-15-6-10-20(11-7-15)14-16-3-2-8-18-13-16/h2-3,8,13,15H,4-7,9-12,14H2,1H3,(H,19,21)
• InChIKey: NQGULPGJKKXKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2-methoxyethyl)-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.727904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.276866
• LogD (pH = 7.4): -0.582014
• Log P: 0.7730089
• 摩尔折射率: 87.7642 cm^3
• 极化性: 34.22187 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.71
• LOG S: -1.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7