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

• ChemBase编号: 597207
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-17(23)13-20-18(24)22-11-6-8-16(14-22)21(2)12-9-15-7-4-5-10-19-15/h4-5,7,10,16H,3,6,8-9,11-14H2,1-2H3,(H,20,24)
• InChIKey: VXFFVOGXUXGWKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3032498
• LogD (pH = 7.4): -0.5493284
• Log P: 0.597374
• 摩尔折射率: 95.2982 cm^3
• 极化性: 37.21674 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6