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

• ChemBase编号: 435257
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-17-6-11-24(12-7-17)20-5-4-19(15-23-20)22(28)25-13-8-18(9-14-25)16-26-10-2-3-21(26)27/h4-5,15,17-18H,2-3,6-14,16H2,1H3
• InChIKey: SCIWEUVZOQWGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-methyl-1-piperidinyl)-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): 1.7473453
• LogD (pH = 7.4): 1.8335303
• Log P: 1.8347566
• 摩尔折射率: 111.6412 cm^3
• 极化性: 41.895073 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -4.08
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4