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

• ChemBase编号: 313895
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29FN4O/c1-17-6-7-22(29-17)16-28-10-8-18(9-11-28)14-27(2)15-20-13-25-26-23(20)19-4-3-5-21(24)12-19/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,25,26)
• InChIKey: FKOZZRWPMCYYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.417044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.567262
• LogD (pH = 7.4): 0.30579266
• Log P: 3.8662922
• 摩尔折射率: 115.691 cm^3
• 极化性: 44.85535 Å^3
• 极化表面积: 48.3 Å^2