1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}isoquinoline

• ChemBase编号: 559013
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C24H32N4O2/c29-24(27-14-16-30-17-15-27)20-5-3-11-28(18-20)21-8-12-26(13-9-21)23-22-6-2-1-4-19(22)7-10-25-23/h1-2,4,6-7,10,20-21H,3,5,8-9,11-18H2
• InChIKey: PRBKFJXZIPTIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}isoquinoline
• IUPAC传统名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}isoquinoline
• 别名: 1'-isoquinolin-1-yl-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2468092
• LogD (pH = 7.4): -0.17444152
• Log P: 2.125285
• 摩尔折射率: 119.4625 cm^3
• 极化性: 46.946674 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.45
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3