1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide

• ChemBase编号: 569700
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CC(C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O5/c27-24(33)19-7-5-12-29(18-19)22(31)15-26(20-8-2-1-3-9-20)16-23(32)30(25(26)34)13-6-14-35-21-10-4-11-28-17-21/h1-4,8-11,17,19H,5-7,12-16,18H2,(H2,27,33)
• InChIKey: CMHGCDOFSHGQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxamide
• 别名: 1-({2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}acetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.834232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06630002
• LogD (pH = 7.4): 0.13518548
• Log P: 0.13615789
• 摩尔折射率: 127.5414 cm^3
• 极化性: 49.604702 Å^3
• 极化表面积: 122.9 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.91
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 9