1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 401088
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-16-12-17(21-14-20-16)22-8-10-23(11-9-22)19(26)15-6-5-7-24(13-15)18(25)4-2/h12,14-15H,3-11,13H2,1-2H3
• InChIKey: YJHYYPUQMWACRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 4-ethyl-6-{4-[(1-propionyl-3-piperidinyl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7772102
• LogD (pH = 7.4): 1.2180525
• Log P: 1.2281202
• 摩尔折射率: 101.4745 cm^3
• 极化性: 38.20047 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4