1-[2-(dimethylamino)ethyl]-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 720911
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N2CCC(CC2)Oc2cnccc2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)10-11-23-14-15(12-18(23)24)19(25)22-8-5-16(6-9-22)26-17-4-3-7-20-13-17/h3-4,7,13,15-16H,5-6,8-12,14H2,1-2H3
• InChIKey: SEZYJYKFAHSLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8066053
• LogD (pH = 7.4): -1.9839977
• Log P: -0.88368845
• 摩尔折射率: 98.7025 cm^3
• 极化性: 38.393147 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6