(2S)-2-[(1-cyclopentylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 477168
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCC1)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H29N3O3/c21-19(25)18(13-14-5-7-17(24)8-6-14)22-20(26)15-9-11-23(12-10-15)16-3-1-2-4-16/h5-8,15-16,18,24H,1-4,9-13H2,(H2,21,25)(H,22,26)/t18-/m0/s1
• InChIKey: NNKPETSGTNKMCO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclopentylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(1-cyclopentylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.359048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8189228
• LogD (pH = 7.4): -0.80785227
• Log P: 0.79882574
• 摩尔折射率: 100.5027 cm^3
• 极化性: 39.203033 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -2.68
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6