N-[3-(4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 401717
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(onc(c1)C)CN(C1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N(Cc1onc(c1)C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21-18-26(33-29-21)20-30(2)24-14-16-31(17-15-24)25-12-7-11-23(19-25)28-27(32)13-6-10-22-8-4-3-5-9-22/h3-5,7-9,11-12,18-19,24H,6,10,13-17,20H2,1-2H3,(H,28,32)
• InChIKey: IRAJAMXFFZBAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-[3-(4-{methyl[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4464587
• LogD (pH = 7.4): 3.2167435
• Log P: 4.209673
• 摩尔折射率: 135.2482 cm^3
• 极化性: 50.653725 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.28
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 9