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

• ChemBase编号: 385531
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1n(ccc1)CCCN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(CC1CCN(CC1)Cc1ccc(o1)C)CCCn1cccn1
• InChI: InChI=1S/C19H30N4O/c1-17-5-6-19(24-17)16-22-13-7-18(8-14-22)15-21(2)10-4-12-23-11-3-9-20-23/h3,5-6,9,11,18H,4,7-8,10,12-16H2,1-2H3
• InChIKey: NJXPWNLHAKAFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.5511947
• LogD (pH = 7.4): -2.2741292
• Log P: 1.9513981
• 摩尔折射率: 110.2682 cm^3
• 极化性: 37.86058 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.54
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8