5-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)isoquinoline

• ChemBase编号: 412371
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c4c(cncc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H34N4O/c30-25(29-12-1-2-13-29)20-7-16-28(17-8-20)23-9-14-27(15-10-23)19-22-5-3-4-21-18-26-11-6-24(21)22/h3-6,11,18,20,23H,1-2,7-10,12-17,19H2
• InChIKey: KHPRRKZXXURWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)isoquinoline
• IUPAC传统名: 5-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)isoquinoline
• 别名: 1'-(5-isoquinolinylmethyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4529324
• LogD (pH = 7.4): -0.88689834
• Log P: 1.8325707
• 摩尔折射率: 121.8836 cm^3
• 极化性: 48.521366 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: 0.74
• LOG S: -1.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4