6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 534681
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(c2nc(C#N)ccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N4O2/c20-12-15-3-1-5-19(22-15)23-8-2-4-16(13-23)21-14-6-7-17-18(11-14)25-10-9-24-17/h1,3,5-7,11,16,21H,2,4,8-10,13H2
• InChIKey: MISKCELIOAPMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.779736
• LogD (pH = 7.4): 2.950539
• Log P: 2.9532173
• 摩尔折射率: 96.4442 cm^3
• 极化性: 35.9313 Å^3
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 70.41 Å^2
• 可自由旋转的化学键: 3