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

• ChemBase编号: 691320
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-22(4-2)18-8-7-17(14-21-18)20(26)23-12-9-16(10-13-23)15-24-11-5-6-19(24)25/h7-8,14,16H,3-6,9-13,15H2,1-2H3
• InChIKey: MHDRLSBFAOVYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3225418
• LogD (pH = 7.4): 1.4097449
• Log P: 1.4109873
• 摩尔折射率: 104.4478 cm^3
• 极化性: 38.941746 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3