1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 397514
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3n(ccn3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-24-15-9-22-20(24)17-23-13-7-19(8-14-23)26-12-5-6-18(16-26)21(27)25-10-3-4-11-25/h9,15,18-19H,2-8,10-14,16-17H2,1H3
• InChIKey: IZQGUGHBYBTTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.288699
• LogD (pH = 7.4): -1.88395
• Log P: 0.75185424
• 摩尔折射率: 109.3634 cm^3
• 极化性: 42.28282 Å^3
• 极化表面积: 44.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 44.61 Å^2