(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 378854
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)cc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C23H29N5O/c1-26(15-10-20-5-2-3-12-24-20)22-11-16-27(18-23(22)29)17-19-6-8-21(9-7-19)28-14-4-13-25-28/h2-9,12-14,22-23,29H,10-11,15-18H2,1H3/t22-,23-/m1/s1
• InChIKey: IFDHQPGZEBWCFY-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3427465
• LogD (pH = 7.4): 0.1795624
• Log P: 2.162258
• 摩尔折射率: 116.1435 cm^3
• 极化性: 45.563347 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.01
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7