1-(carbamoylmethyl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 843016
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CCN(CC(=O)N)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC(=O)N)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H29N5O3/c1-3-25(20(27)14-6-9-24(10-7-14)13-18(21)26)11-8-19-22-16-5-4-15(28-2)12-17(16)23-19/h4-5,12,14H,3,6-11,13H2,1-2H3,(H2,21,26)(H,22,23)
• InChIKey: SYBPEWAQCKBITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0927927
• LogD (pH = 7.4): -0.14027727
• Log P: 0.0947775
• 摩尔折射率: 106.6537 cm^3
• 极化性: 42.47192 Å^3
• 极化表面积: 104.55 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: 2
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 8