{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 588998
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: n1(nc(cc1C)C)c1cc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H34N4O/c1-19-14-20(2)29(26-19)24-7-5-6-23(15-24)17-27(4)16-22-10-12-28(13-11-22)18-25-9-8-21(3)30-25/h5-9,14-15,22H,10-13,16-18H2,1-4H3
• InChIKey: MVNWQRIRYQGVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8030806
• 摩尔折射率: 125.1259 cm^3
• 极化性: 48.080673 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.674438
• LogD (pH = 7.4): -0.059515662

Provided by Chembridge

• Log P: 4.71
• LOG S: -4.78
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0