3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 385780
• 分子式: C18H33N3O4
• 平均质量: 355.47232
• 单一同位素质量: 355.24710655
• SMILES: C1(C(=O)O)(CN(C(=O)CN2CCN(CCC2)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CN1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C18H33N3O4/c1-19-8-5-9-20(12-11-19)14-16(22)21-10-3-6-18(15-21,17(23)24)7-4-13-25-2/h3-15H2,1-2H3,(H,23,24)
• InChIKey: AMFBVNAXEOKHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8113322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6621406
• LogD (pH = 7.4): -2.649261
• Log P: -2.6379564
• 摩尔折射率: 97.2146 cm^3
• 极化性: 37.918297 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7