1-tert-butyl-4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 848691
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)Oc2cnccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H27N3O3/c1-19(2,3)22-13-14(11-17(22)23)18(24)21-9-6-15(7-10-21)25-16-5-4-8-20-12-16/h4-5,8,12,14-15H,6-7,9-11,13H2,1-3H3
• InChIKey: KBLGCGBRRSFAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08338527
• LogD (pH = 7.4): 0.15067905
• Log P: 0.15162669
• 摩尔折射率: 94.489 cm^3
• 极化性: 36.864132 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.84
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4