(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 633476
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc3c(OCCO3)cc2)C)CC1
• Canonical SMILES: CN(Cc1ccc2c(c1)OCCO2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H30N2O3/c1-17-3-5-20(27-17)16-24-9-7-18(8-10-24)14-23(2)15-19-4-6-21-22(13-19)26-12-11-25-21/h3-6,13,18H,7-12,14-16H2,1-2H3
• InChIKey: FJSSTKCFTGSUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4848752
• LogD (pH = 7.4): -0.44747296
• Log P: 2.8994632
• 摩尔折射率: 107.9804 cm^3
• 极化性: 41.751663 Å^3
• 极化表面积: 38.08 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: 0
• Log P: 4.04
• LOG S: -2.69
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6