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

• ChemBase编号: 347949
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C1CCN(CC1)CC)C(=O)N1CC(O)CCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H39N5O3/c1-3-29-13-9-21(10-14-29)30-15-11-25-24(19-30)26(27(34)31-12-5-7-22(33)18-31)28-32(25)17-20-6-4-8-23(16-20)35-2/h4,6,8,16,21-22,33H,3,5,7,9-15,17-19H2,1-2H3
• InChIKey: QJVNCXYXYINTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• IUPAC传统名: 1-[5-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• 别名: 1-{[5-(1-ethyl-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: 14.866802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5665314
• LogD (pH = 7.4): -0.43770725
• Log P: 1.483412
• 摩尔折射率: 150.0804 cm^3
• 极化性: 52.879787 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: 1.22
• LOG S: -2.99
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4