2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase编号: 459796
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3n(c4ncccc4)ccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccn1c1ccccn1)N1CCCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(30-16-6-1-7-17-30)24-10-2-3-11-25(24)33-23-13-19-29(20-14-23)21-22-9-8-18-31(22)26-12-4-5-15-28-26/h2-5,8-12,15,18,23H,1,6-7,13-14,16-17,19-21H2
• InChIKey: MNMZQZWTALFHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC传统名: 2-[2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyrrol-1-yl]pyridine
• 别名: 2-[2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-pyrrol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5351913
• LogD (pH = 7.4): 3.2982016
• Log P: 3.9735172
• 摩尔折射率: 141.3852 cm^3
• 极化性: 50.171047 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.28
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6