2-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 372832
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(Cc2c(OCCC1)c(OC)ccc2)C1CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C22H26N4O2/c1-27-20-5-2-4-18-16-26(10-3-13-28-22(18)20)19-7-11-25(12-8-19)21-14-17(15-23)6-9-24-21/h2,4-6,9,14,19H,3,7-8,10-13,16H2,1H3
• InChIKey: RFRCYJUYKFTNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25727445
• LogD (pH = 7.4): 1.4896172
• Log P: 2.6385424
• 摩尔折射率: 110.2513 cm^3
• 极化性: 41.82926 Å^3
• 极化表面积: 61.62 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.6
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 3