N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(oxan-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 675444
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C2CCOCC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H37N3O2/c1-2-22-11-3-4-19(22)16-21-20(24)6-5-17-7-12-23(13-8-17)18-9-14-25-15-10-18/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: MYEYKUUCHRNLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(oxan-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(oxan-4-yl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.088161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.473217
• LogD (pH = 7.4): -3.063491
• Log P: 1.1153868
• 摩尔折射率: 102.7194 cm^3
• 极化性: 40.332287 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6