1-methyl-4-{1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}piperazine

• ChemBase编号: 846074
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H29N5O/c1-13-12-16(19-18-13)17(23)22-6-4-15(5-7-22)14(2)21-10-8-20(3)9-11-21/h12,14-15H,4-11H2,1-3H3,(H,18,19)
• InChIKey: VENONGXPNSUIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}piperazine
• 别名: 1-methyl-4-(1-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.962077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9565115
• LogD (pH = 7.4): -1.542591
• Log P: -0.07334544
• 摩尔折射率: 93.8242 cm^3
• 极化性: 35.433376 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.05
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3