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

• ChemBase编号: 585466
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(C1CN(C2CCN(Cc3n(ccn3)CC)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-2-24-11-7-22-20(24)17-23-9-5-19(6-10-23)26-8-3-4-18(16-26)21(27)25-12-14-28-15-13-25/h7,11,18-19H,2-6,8-10,12-17H2,1H3
• InChIKey: HIOYBSQJIUYJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9129968
• LogD (pH = 7.4): -2.5082471
• Log P: 0.12755632
• 摩尔折射率: 110.8969 cm^3
• 极化性: 42.97917 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5