4-(1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 478373
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H32N2O4/c1-16(23-7-9-25-10-8-23)17-3-5-22(6-4-17)15-18-13-20-21(14-19(18)24-2)27-12-11-26-20/h13-14,16-17H,3-12,15H2,1-2H3
• InChIKey: IUYOKFIWARBCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0686417
• LogD (pH = 7.4): 0.36569592
• Log P: 1.9555852
• 摩尔折射率: 105.7837 cm^3
• 极化性: 41.537212 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.5
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 5