1-cyclopentanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 380268
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)C3CCCC3)CC2)C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-14-13-18(26-21-14)17-7-4-10-23(17)20(25)16-8-11-22(12-9-16)19(24)15-5-2-3-6-15/h13,15-17H,2-12H2,1H3
• InChIKey: GQQALTFVECSWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-4-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4054664
• LogD (pH = 7.4): 1.4054718
• Log P: 1.4054719
• 摩尔折射率: 98.5928 cm^3
• 极化性: 37.797165 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3