N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 506156
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H25N3O2/c25-14-18-6-3-4-12-24(18)21(26)22-17-11-10-16-9-8-15-5-1-2-7-19(15)23-20(16)13-17/h1-2,5,7,10-11,13,18,23,25H,3-4,6,8-9,12,14H2,(H,22,26)
• InChIKey: UEXNJTZLYSAKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-2-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.558663
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.547835
• LogD (pH = 7.4): 3.5478363
• Log P: 3.5478365
• 摩尔折射率: 104.262 cm^3
• 极化性: 38.969673 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.24
• LOG S: -4.53
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2