methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 865076
• 分子式: C21H30N2O6S
• 平均质量: 438.5377
• 单一同位素质量: 438.18245769
• SMILES: C(=O)(NC(C(=O)OC)CCSC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O6S/c1-14(24)23-10-7-16(8-11-23)29-18-6-5-15(13-19(18)27-2)20(25)22-17(9-12-30-4)21(26)28-3/h5-6,13,16-17H,7-12H2,1-4H3,(H,22,25)
• InChIKey: YEJHGTSRBXQZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}methioninate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8299899
• LogD (pH = 7.4): 0.8299901
• Log P: 0.8299901
• 摩尔折射率: 115.1181 cm^3
• 极化性: 44.671917 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.726641

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.48
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7