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

• ChemBase编号: 746713
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: N1(CCC(N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H42N4O/c1-2-28-16-6-9-25(28)21-27-26(31)11-10-22-12-17-29(18-13-22)24-14-19-30(20-15-24)23-7-4-3-5-8-23/h3-5,7-8,22,24-25H,2,6,9-21H2,1H3,(H,27,31)
• InChIKey: NPMBSPDQBITQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(1-phenylpiperidin-4-yl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1'-phenyl-1,4'-bipiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.08816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5069578
• LogD (pH = 7.4): -0.91684496
• Log P: 3.072127
• 摩尔折射率: 130.1935 cm^3
• 极化性: 50.39678 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.22
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7