4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 509248
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H25N3O3/c1-24-18-11-20-19(25-8-3-9-26-20)10-16(18)13-23-7-2-4-15(12-23)17-5-6-21-14-22-17/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3
• InChIKey: NEZULFHBXRSDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3147632
• LogD (pH = 7.4): 1.4163682
• Log P: 1.963533
• 摩尔折射率: 99.7847 cm^3
• 极化性: 38.566044 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.15
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4