1-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 644224
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cc(OCc3ncccc3)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-22-10-5-13-25(22)20-8-4-12-24(16-20)15-18-6-3-9-21(14-18)27-17-19-7-1-2-11-23-19/h1-3,6-7,9,11,14,20H,4-5,8,10,12-13,15-17H2
• InChIKey: SKRGMBPXZOAROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-{1-[3-(pyridin-2-ylmethoxy)benzyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22348273
• LogD (pH = 7.4): 1.5517241
• Log P: 2.2833502
• 摩尔折射率: 105.3942 cm^3
• 极化性: 41.229206 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6