1-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 723837
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC1)CC1CN(CC2(c3ncc(cc3)C)CCNCC2)CCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C22H34N4O/c1-18-6-7-20(24-14-18)22(8-10-23-11-9-22)17-25-12-2-4-19(15-25)16-26-13-3-5-21(26)27/h6-7,14,19,23H,2-5,8-13,15-17H2,1H3
• InChIKey: QRKSBUWDODEMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9207225
• LogD (pH = 7.4): -2.588029
• Log P: 1.4707934
• 摩尔折射率: 109.3047 cm^3
• 极化性: 42.66039 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5