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

• ChemBase编号: 347659
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccccc1Cn1cccn1)CCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-27(15-10-22-9-4-5-12-25-22)23-11-16-28(19-24(23)30)17-20-7-2-3-8-21(20)18-29-14-6-13-26-29/h2-9,12-14,23-24,30H,10-11,15-19H2,1H3/t23-,24-/m1/s1
• InChIKey: YWWSSKRPPIHWBU-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2472184
• LogD (pH = 7.4): 0.26019955
• Log P: 2.2287724
• 摩尔折射率: 131.2978 cm^3
• 极化性: 46.636383 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.62
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8