methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 506903
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: N1(C(=O)C2N(CC)CCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCCCN1CC
• InChI: InChI=1S/C23H34N4O5/c1-3-25-12-5-4-6-20(25)23(30)27-15-19(32-17-18-7-10-24-11-8-18)14-26(21(28)16-27)13-9-22(29)31-2/h7-8,10-11,19-20H,3-6,9,12-17H2,1-2H3
• InChIKey: SCFNHEYYWHYDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(1-ethylpiperidine-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[4-[(1-ethyl-2-piperidinyl)carbonyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.441265
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9514873
• LogD (pH = 7.4): -0.2512427
• Log P: 0.0550429
• 摩尔折射率: 118.7779 cm^3
• 极化性: 46.56357 Å^3
• 极化表面积: 92.28 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -0.27
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7