N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 333590
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(N[C@H](C(=O)N)Cc2ccccc2)CC1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C26H29N5O2/c27-25(32)24(17-19-5-2-1-3-6-19)29-21-11-15-31(16-12-21)23-8-4-7-22(18-23)30-26(33)20-9-13-28-14-10-20/h1-10,13-14,18,21,24,29H,11-12,15-17H2,(H2,27,32)(H,30,33)/t24-/m0/s1
• InChIKey: UTTHQKSNLGHBOU-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• 别名: N-{1-[3-(isonicotinoylamino)phenyl]-4-piperidinyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 13.915406
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43369952
• LogD (pH = 7.4): 1.167591
• Log P: 2.4953916
• 摩尔折射率: 131.0393 cm^3
• 极化性: 49.514156 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8