N-(furan-3-ylmethyl)-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine

• ChemBase编号: 599306
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(c2cc(c3[nH]ncc3)ccc2)CCC(N(Cc2cocc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1[nH]ncc1)Cc1ccoc1
• InChI: InChI=1S/C20H24N4O/c1-23(14-16-8-12-25-15-16)18-6-10-24(11-7-18)19-4-2-3-17(13-19)20-5-9-21-22-20/h2-5,8-9,12-13,15,18H,6-7,10-11,14H2,1H3,(H,21,22)
• InChIKey: KOCHOQSYIPDCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-amine
• 别名: N-(3-furylmethyl)-N-methyl-1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.998698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27231127
• LogD (pH = 7.4): 1.4007969
• Log P: 2.844225
• 摩尔折射率: 101.7648 cm^3
• 极化性: 39.38687 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.75
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5