1-{1-[(3-methoxyphenyl)methyl]-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 494634
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C1CCN(CC1)C(C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C1CCN(CC1)C(C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H41N5O3/c1-20(2)30-13-9-22(10-14-30)31-15-11-26-25(19-31)27(28(35)32-12-5-7-23(34)18-32)29-33(26)17-21-6-4-8-24(16-21)36-3/h4,6,8,16,20,22-23,34H,5,7,9-15,17-19H2,1-3H3
• InChIKey: RFGGGCDPSNEAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-[5-(1-isopropylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• 别名: 1-{[5-(1-isopropyl-4-piperidinyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1921694
• LogD (pH = 7.4): -0.26957363
• Log P: 1.899987
• 摩尔折射率: 154.4992 cm^3
• 极化性: 54.720066 Å^3
• 极化表面积: 74.07 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: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4