5-(piperidin-1-ylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine

• ChemBase编号: 764612
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: n1c(OC(CN2CCCC2)CCC=C)ccc(CN2CCCCC2)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-2-3-9-20(18-24-14-7-8-15-24)25-21-11-10-19(16-22-21)17-23-12-5-4-6-13-23/h2,10-11,16,20H,1,3-9,12-15,17-18H2
• InChIKey: NLKKBAVDOMRBKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0349567
• LogD (pH = 7.4): 1.2532351
• Log P: 3.9328113
• 摩尔折射率: 105.1115 cm^3
• 极化性: 40.95179 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.01
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9