2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 454340
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(c2cc(SC)ccc2)C(=O)O)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CSc1cccc(c1)C(N1CCN(CC1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H29N3O2S/c1-20-8-6-16(7-9-20)21-10-12-22(13-11-21)18(19(23)24)15-4-3-5-17(14-15)25-2/h3-5,14,16,18H,6-13H2,1-2H3,(H,23,24)
• InChIKey: OAWMQQWWZODDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [4-(1-methylpiperidin-4-yl)piperazin-1-yl][3-(methylsulfanyl)phenyl]acetic acid
• 别名: [4-(1-methylpiperidin-4-yl)piperazin-1-yl][3-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8373747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9131655
• LogD (pH = 7.4): -0.7169175
• Log P: -0.668344
• 摩尔折射率: 104.6907 cm^3
• 极化性: 40.938942 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5