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

• ChemBase编号: 364969
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H30N4O3/c27-20(24-18-5-6-18)7-4-16-8-11-25(12-9-16)22(29)17-13-21(28)26(14-17)15-19-3-1-2-10-23-19/h1-3,10,16-18H,4-9,11-15H2,(H,24,27)
• InChIKey: ZFYKJGVJAZYRIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17770705
• LogD (pH = 7.4): -0.16024792
• Log P: -0.16002038
• 摩尔折射率: 108.2777 cm^3
• 极化性: 42.196117 Å^3
• 极化表面积: 82.61 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: 0.33
• LOG S: -2.72
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7