1-(1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 823681
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C20H35N5/c1-16(25-12-10-22(2)11-13-25)17-6-8-24(9-7-17)15-19-14-21-23(3)20(19)18-4-5-18/h14,16-18H,4-13,15H2,1-3H3
• InChIKey: OZUAMBFUXSRFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4191074
• LogD (pH = 7.4): -1.440085
• Log P: 1.7169348
• 摩尔折射率: 116.5852 cm^3
• 极化性: 40.684246 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.6
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5