2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol

• ChemBase编号: 852366
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: c1(oc(cc1)C)CN1CCC(CN(CC(CO)(C)C)C)CC1
• Canonical SMILES: OCC(CN(CC1CCN(CC1)Cc1ccc(o1)C)C)(C)C
• InChI: InChI=1S/C18H32N2O2/c1-15-5-6-17(22-15)12-20-9-7-16(8-10-20)11-19(4)13-18(2,3)14-21/h5-6,16,21H,7-14H2,1-4H3
• InChIKey: PSPCHZDWWHKDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]propan-1-ol
• 别名: 2,2-dimethyl-3-[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.480731
• LogD (pH = 7.4): -1.940713
• Log P: 2.0033903
• 摩尔折射率: 92.3274 cm^3
• 极化性: 35.841007 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 2.83
• LOG S: -1.43
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7