4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 780370
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-20-9-11-21(12-10-20)14-17-3-2-8-22(15-17)13-16-4-6-18(7-5-16)19(23)24/h4-7,17H,2-3,8-15H2,1H3,(H,23,24)
• InChIKey: GRTHUCGQMBKFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 4-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6693678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2486458
• LogD (pH = 7.4): -1.4802502
• Log P: -0.9025408
• 摩尔折射率: 98.0773 cm^3
• 极化性: 37.87035 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: 1.33
• LOG S: -2.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5