2-({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 821895
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(23)13-19-15-5-3-4-14(12-15)18(24)21-10-6-16(7-11-21)20-8-1-2-9-20/h3-5,12,16,19H,1-2,6-11,13H2,(H,22,23)
• InChIKey: AEXPJFKUVJXDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: ({3-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.1133587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1368873
• LogD (pH = 7.4): -2.0786076
• Log P: -2.077732
• 摩尔折射率: 94.2003 cm^3
• 极化性: 35.15315 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.61
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5