N-(4-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 826990
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O2/c1-17(27)24-20-8-6-18(7-9-20)15-26-14-11-21(22(28)16-26)25(2)13-10-19-5-3-4-12-23-19/h3-9,12,21-22,28H,10-11,13-16H2,1-2H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: IGOYLCXOPGDTON-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-{4-[((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.983591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0045855
• LogD (pH = 7.4): -0.59224606
• Log P: 1.3141497
• 摩尔折射率: 112.6448 cm^3
• 极化性: 43.34348 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.38
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7