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

• ChemBase编号: 436178
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)OCc2ncccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H29N3O3/c1-20(2,3)23-13-15(12-18(23)24)19(25)22-10-7-17(8-11-22)26-14-16-6-4-5-9-21-16/h4-6,9,15,17H,7-8,10-14H2,1-3H3
• InChIKey: OVUQVXVSDQBXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(2-pyridinylmethoxy)-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): 0.2584063
• LogD (pH = 7.4): 0.26644307
• Log P: 0.26654658
• 摩尔折射率: 99.0707 cm^3
• 极化性: 38.711727 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.92
• LOG S: -1.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5