4-[1-(2-phenylethyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 324788
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C1CCN(CC1)C(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H39N5O2/c1-21(2)29-12-9-23(10-13-29)31-14-11-25-24(20-31)26(27(33)30-16-18-34-19-17-30)28-32(25)15-8-22-6-4-3-5-7-22/h3-7,21,23H,8-20H2,1-2H3
• InChIKey: RATHXOPAENZNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1-isopropylpiperidin-4-yl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(1-isopropyl-4-piperidinyl)-3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7379539
• LogD (pH = 7.4): 0.18271665
• Log P: 2.3523564
• 摩尔折射率: 148.362 cm^3
• 极化性: 52.197533 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.24
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5