1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 348449
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(NCc1cc2c(OCCCO2)cc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H25N3O4/c19-17(22)12-21-6-4-14(5-7-21)18(23)20-11-13-2-3-15-16(10-13)25-9-1-8-24-15/h2-3,10,14H,1,4-9,11-12H2,(H2,19,22)(H,20,23)
• InChIKey: OCORNGWSNLOWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.185179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1872861
• LogD (pH = 7.4): -0.62286484
• Log P: -0.35138035
• 摩尔折射率: 93.4311 cm^3
• 极化性: 36.292507 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.11
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5