1-[1-(2-phenylethyl)piperidin-4-yl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 711682
• 分子式: C25H36N6O
• 平均质量: 436.59294
• 单一同位素质量: 436.2950598
• SMILES: c1(nnn(c1)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)N1CCCC1
• InChI: InChI=1S/C25H36N6O/c32-25(29-13-4-5-14-29)24-20-31(27-26-24)23-9-6-15-30(19-23)22-11-17-28(18-12-22)16-10-21-7-2-1-3-8-21/h1-3,7-8,20,22-23H,4-6,9-19H2
• InChIKey: KDXYJWDBCVIYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)piperidin-4-yl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[1-(2-phenylethyl)piperidin-4-yl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1'-(2-phenylethyl)-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4790423
• LogD (pH = 7.4): 0.17889158
• Log P: 2.6340199
• 摩尔折射率: 139.4082 cm^3
• 极化性: 48.871704 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.72
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6