1-methyl-4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]piperazine

• ChemBase编号: 444743
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(Cc2cnc(OC(CN3CCCC3)CCC=C)cc2)CCN(CC1)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCN(CC1)C)CN1CCCC1
• InChI: InChI=1S/C21H34N4O/c1-3-4-7-20(18-24-10-5-6-11-24)26-21-9-8-19(16-22-21)17-25-14-12-23(2)13-15-25/h3,8-9,16,20H,1,4-7,10-15,17-18H2,2H3
• InChIKey: RKDZMWBWWXDJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]piperazine
• 别名: 1-methyl-4-[(6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridin-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8603764
• LogD (pH = 7.4): 0.42445737
• Log P: 2.9295647
• 摩尔折射率: 109.0196 cm^3
• 极化性: 42.474625 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.56
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 9