1-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 595514
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(C(=O)C)ccc2)C)CC1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H30N2O2/c1-17-7-8-22(26-17)16-24-11-9-19(10-12-24)14-23(3)15-20-5-4-6-21(13-20)18(2)25/h4-8,13,19H,9-12,14-16H2,1-3H3
• InChIKey: BUBUIZQGVPJPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060528
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1445107
• LogD (pH = 7.4): 0.24194056
• Log P: 2.943978
• 摩尔折射率: 107.4258 cm^3
• 极化性: 41.19153 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7