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

• ChemBase编号: 473415
• 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(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-17-4-2-10-25(15-17)20-7-6-19(14-23-20)22(28)24-12-8-18(9-13-24)16-26-11-3-5-21(26)27/h6-7,14,17-18H,2-5,8-13,15-16H2,1H3
• InChIKey: RYEXPSVDUAEUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3-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): 1.8257442
• LogD (pH = 7.4): 1.9114909
• Log P: 1.9127103
• 摩尔折射率: 111.5642 cm^3
• 极化性: 41.895065 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: -4.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4