1-(carbamoylmethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 761527
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CN(CC(=O)N)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H25N3O5/c1-24-14-8-16-15(25-5-6-26-16)7-13(14)9-20-18(23)12-3-2-4-21(10-12)11-17(19)22/h7-8,12H,2-6,9-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: DZIOUXYUZNGZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.954345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4987237
• LogD (pH = 7.4): -0.824742
• Log P: -0.4131039
• 摩尔折射率: 94.8749 cm^3
• 极化性: 36.999126 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.95
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 6