N-(2-methoxyethyl)-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 593865
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCCOC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H32N4O4/c1-30-13-10-24-20(27)6-5-17-7-11-25(12-8-17)22(29)18-14-21(28)26(15-18)16-19-4-2-3-9-23-19/h2-4,9,17-18H,5-8,10-16H2,1H3,(H,24,27)
• InChIKey: QUDWBCGLYJBOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{1-[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}propanamide
• 别名: N-(2-methoxyethyl)-3-(1-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.620458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69024706
• LogD (pH = 7.4): -0.67278796
• Log P: -0.67256045
• 摩尔折射率: 112.11 cm^3
• 极化性: 43.6327 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -1.98
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8