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

• ChemBase编号: 667435
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H23N3O3/c1-23-17-10-19-18(24-7-8-25-19)9-15(17)12-22-6-2-3-14(11-22)16-4-5-20-13-21-16/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3
• InChIKey: IQVGJRQRPDZDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-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): -0.37221962
• LogD (pH = 7.4): 1.3583218
• Log P: 1.9035733
• 摩尔折射率: 94.9193 cm^3
• 极化性: 36.726303 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: 1.21
• LOG S: -1.72
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4