methyl 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 836373
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14(22-10-8-21(2)9-11-22)15-4-6-23(7-5-15)17-12-16(18(24)25-3)19-13-20-17/h12-15H,4-11H2,1-3H3
• InChIKey: SIPFWZNGDMBPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6874505
• LogD (pH = 7.4): -0.38047493
• Log P: 1.6926656
• 摩尔折射率: 99.8557 cm^3
• 极化性: 37.805534 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5