N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 431323
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)nc(nc(c1)C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C26H35N5O2/c1-19-16-24(28-20(2)27-19)26(33)31-14-10-21(11-15-31)8-9-25(32)29-23-12-13-30(18-23)17-22-6-4-3-5-7-22/h3-7,16,21,23H,8-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: MMLQNRDVDBRUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.481405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5293902
• LogD (pH = 7.4): 1.2624397
• Log P: 2.1917818
• 摩尔折射率: 129.9132 cm^3
• 极化性: 49.718052 Å^3
• 极化表面积: 78.43 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: 1.85
• LOG S: -5.1
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7