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

• ChemBase编号: 381860
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N[C@H](C(=O)N)Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N[C@H](C(=O)N)Cc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C30H36N4O2/c31-30(36)28(21-24-11-5-2-6-12-24)32-25-17-19-34(20-18-25)27-15-8-14-26(22-27)33-29(35)16-7-13-23-9-3-1-4-10-23/h1-6,8-12,14-15,22,25,28,32H,7,13,16-21H2,(H2,31,36)(H,33,35)/t28-/m0/s1
• InChIKey: LRPQVYZQXWPDJY-NDEPHWFRSA-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]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-(1-{3-[(4-phenylbutanoyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 14.101826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6534262
• LogD (pH = 7.4): 3.2545679
• Log P: 4.5823665
• 摩尔折射率: 146.4496 cm^3
• 极化性: 55.98036 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.22
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 11