2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 761225
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN2C(C1)CCC2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C23H32N6O/c30-23(27-12-6-19(7-13-27)8-14-29-11-2-9-25-29)20-4-5-22(24-17-20)28-16-15-26-10-1-3-21(26)18-28/h2,4-5,9,11,17,19,21H,1,3,6-8,10,12-16,18H2
• InChIKey: JBNVNIZEWZLHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0538822
• LogD (pH = 7.4): 0.56066173
• Log P: 2.1337094
• 摩尔折射率: 130.6967 cm^3
• 极化性: 44.848038 Å^3
• 极化表面积: 57.5 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: 1.95
• LOG S: -4.37
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5