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

• ChemBase编号: 755138
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2OCCOc2cc1OC)CC=C(C)C
• InChI: InChI=1S/C21H31NO4/c1-16(2)5-7-21(15-23)6-4-8-22(14-21)13-17-11-19-20(12-18(17)24-3)26-10-9-25-19/h5,11-12,23H,4,6-10,13-15H2,1-3H3
• InChIKey: VDOYZCUOLRKDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45190775
• LogD (pH = 7.4): 2.1974416
• Log P: 2.7978182
• 摩尔折射率: 104.0093 cm^3
• 极化性: 40.422447 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.69
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6