1-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 474642
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c27-22-4-2-13-26(22)20-7-5-19(6-8-20)25-14-9-18(10-15-25)24-12-16-28-21-3-1-11-23-17-21/h1,3,5-8,11,17-18,24H,2,4,9-10,12-16H2
• InChIKey: SDWFWHLZWGPOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7599063
• LogD (pH = 7.4): -0.6131602
• Log P: 1.4802045
• 摩尔折射率: 109.9125 cm^3
• 极化性: 42.361774 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.29
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7