1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine

• ChemBase编号: 819142
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)N1CCN(CC1)C)CN1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-3-4-7-19(17-24-10-5-6-11-24)27-20-16-18(8-9-22-20)21(26)25-14-12-23(2)13-15-25/h3,8-9,16,19H,1,4-7,10-15,17H2,2H3
• InChIKey: HAJJYQGGXREQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine
• 别名: 1-methyl-4-(2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}isonicotinoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1941876
• LogD (pH = 7.4): 0.5590029
• Log P: 2.2861605
• 摩尔折射率: 109.3487 cm^3
• 极化性: 41.920177 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.93
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8