N-[(2S)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 668343
• 分子式: C27H38N4O2S
• 平均质量: 482.68122
• 单一同位素质量: 482.27154748
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C27H38N4O2S/c1-21(32)29-25(13-18-34-3)27(33)31-16-11-24(12-17-31)26(19-22-7-5-4-6-8-22)30(2)20-23-9-14-28-15-10-23/h4-10,14-15,24-26H,11-13,16-20H2,1-3H3,(H,29,32)/t25-,26?/m0/s1
• InChIKey: HQDMKNXLJCGZFK-PMCHYTPCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.968476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81633395
• LogD (pH = 7.4): 0.37279463
• Log P: 2.5990822
• 摩尔折射率: 140.408 cm^3
• 极化性: 54.6877 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 10