4-({4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 625074
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O/c26-21(24-11-1-2-12-24)19-4-3-13-25(17-19)20-7-14-23(15-8-20)16-18-5-9-22-10-6-18/h1-2,5-6,9-10,19-20H,3-4,7-8,11-17H2
• InChIKey: XYSBTFZJUPGFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[3-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7461298
• LogD (pH = 7.4): -1.8045083
• Log P: 0.9488946
• 摩尔折射率: 106.088 cm^3
• 极化性: 40.731228 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4