1-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 790585
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)CN1CCCC1=O)CN1CCCC1
• InChI: InChI=1S/C22H32N4O2/c1-18-6-7-19(23-15-18)22(17-24-10-2-3-11-24)8-13-25(14-9-22)21(28)16-26-12-4-5-20(26)27/h6-7,15H,2-5,8-14,16-17H2,1H3
• InChIKey: XFKAXWDNBIXXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.478674
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4403346
• LogD (pH = 7.4): -0.94787955
• Log P: 0.84906805
• 摩尔折射率: 109.6703 cm^3
• 极化性: 42.416256 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5