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

• ChemBase编号: 370320
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)cc1)C1CCCC1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H34N4O2/c27-25(31)24(18-19-6-2-1-3-7-19)28-22-14-16-30(17-15-22)23-12-10-21(11-13-23)29-26(32)20-8-4-5-9-20/h1-3,6-7,10-13,20,22,24,28H,4-5,8-9,14-18H2,(H2,27,31)(H,29,32)/t24-/m0/s1
• InChIKey: FMZKVESTAKZKCC-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5958174
• LogD (pH = 7.4): 2.1999762
• Log P: 3.527823
• 摩尔折射率: 129.1269 cm^3
• 极化性: 49.320934 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -3.9
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8