3-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 705981
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-8-4-9-22(12-11-21)15-19(24)23-10-3-7-18(14-23)16-5-2-6-17(13-16)20(25)26/h2,5-6,13,18H,3-4,7-12,14-15H2,1H3,(H,25,26)
• InChIKey: NXJCGOYOCBEBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4-methyl-1,4-diazepan-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8129532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5389258
• LogD (pH = 7.4): -1.5229654
• Log P: -1.5119839
• 摩尔折射率: 102.5686 cm^3
• 极化性: 39.39559 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4