4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 635260
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(c2ccc(c3ncc(CN4CCOCC4)cc3)cc2)C)CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(cn1)CN1CCOCC1)N1CCCCC1
• InChI: InChI=1S/C23H31N3O/c1-19(26-11-3-2-4-12-26)21-6-8-22(9-7-21)23-10-5-20(17-24-23)18-25-13-15-27-16-14-25/h5-10,17,19H,2-4,11-16,18H2,1H3
• InChIKey: PFIIMDQLIDYCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]morpholine
• 别名: 4-({6-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9304971
• LogD (pH = 7.4): 1.386161
• Log P: 3.7198832
• 摩尔折射率: 111.386 cm^3
• 极化性: 44.84266 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.97
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5