1-({1-[6-(cycloheptylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 856751
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H34N4O2/c28-22-8-5-13-27(22)17-18-11-14-26(15-12-18)23(29)19-9-10-21(24-16-19)25-20-6-3-1-2-4-7-20/h9-10,16,18,20H,1-8,11-15,17H2,(H,24,25)
• InChIKey: NXVJCSOBABJPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(cycloheptylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(cycloheptylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(cycloheptylamino)-3-pyridinyl]carbonyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1856756
• LogD (pH = 7.4): 2.3041854
• Log P: 2.305945
• 摩尔折射率: 116.331 cm^3
• 极化性: 43.73491 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5