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

• ChemBase编号: 727566
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-5-8-25-17(3)19(15-21-25)20(26)24-9-6-18(7-10-24)16(2)23-13-11-22(4)12-14-23/h15-16,18H,5-14H2,1-4H3
• InChIKey: SLVDSGJHVFCYCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8055823
• LogD (pH = 7.4): -0.3911177
• Log P: 1.5290915
• 摩尔折射率: 118.9935 cm^3
• 极化性: 40.87565 Å^3
• 极化表面积: 44.61 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: 0.61
• LOG S: -2.36
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5