ethyl 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 438636
• 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(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H30N4O3/c1-3-22(14-16-7-10-20-11-8-16)17-6-5-13-23(15-17)19(25)21-12-9-18(24)26-4-2/h7-8,10-11,17H,3-6,9,12-15H2,1-2H3,(H,21,25)
• InChIKey: IMACIRJXGXNYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonylamino}propanoate
• 别名: ethyl N-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.190343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0134962
• LogD (pH = 7.4): -0.2635245
• Log P: 0.8727101
• 摩尔折射率: 100.569 cm^3
• 极化性: 39.12592 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: 2.53
• LOG S: -3.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6