methyl 1-{1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 400830
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(c2cc(N3CCC(N4CCC(C(=O)OC)CC4)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-28-22(27)17-7-12-23(13-8-17)18-9-14-24(15-10-18)19-4-2-5-20(16-19)25-11-3-6-21(25)26/h2,4-5,16-18H,3,6-15H2,1H3
• InChIKey: JBWWUCZNIBWYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{1-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carboxylate
• 别名: methyl 1'-[3-(2-oxo-1-pyrrolidinyl)phenyl]-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.479046
• LogD (pH = 7.4): 0.16936776
• Log P: 1.6558799
• 摩尔折射率: 109.9629 cm^3
• 极化性: 42.236195 Å^3
• 极化表面积: 53.09 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: 2.12
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5