ethyl 3-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]propanoate

• ChemBase编号: 593995
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-26-18(24)9-12-21-19(25)23-13-6-8-17(15-23)22(2)14-10-16-7-4-5-11-20-16/h4-5,7,11,17H,3,6,8-10,12-15H2,1-2H3,(H,21,25)
• InChIKey: PFYGTDKSYQMGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)amino]propanoate
• IUPAC传统名: ethyl 3-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonylamino)propanoate
• 别名: ethyl N-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.14421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0662372
• LogD (pH = 7.4): -0.31231567
• Log P: 0.83438677
• 摩尔折射率: 99.9976 cm^3
• 极化性: 39.054073 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7