{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 501604
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)OC)COC)C)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H34N2O3/c1-18-5-7-22(28-18)16-25-11-9-19(10-12-25)14-24(2)15-20-6-8-23(27-4)21(13-20)17-26-3/h5-8,13,19H,9-12,14-17H2,1-4H3
• InChIKey: CBBYAZYQZXRFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3112845
• LogD (pH = 7.4): -0.36892423
• Log P: 3.104436
• 摩尔折射率: 115.0533 cm^3
• 极化性: 44.33514 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.53
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 7