1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 429714
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2ncccc2C)CCN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H27N3O3/c1-16-5-3-6-22-21(16)24-9-7-23(8-10-24)15-17-13-19-20(14-18(17)25-2)27-12-4-11-26-19/h3,5-6,13-14H,4,7-12,15H2,1-2H3
• InChIKey: JIEMLLYFLNXWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3491516
• LogD (pH = 7.4): 2.86472
• Log P: 2.95851
• 摩尔折射率: 106.6331 cm^3
• 极化性: 40.596546 Å^3
• 极化表面积: 47.06 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.23
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4