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

• ChemBase编号: 724576
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(c2ccc(cc2)C(OC)C)ccc(CN2CCOCC2)c1
• Canonical SMILES: COC(c1ccc(cc1)c1ccc(cn1)CN1CCOCC1)C
• InChI: InChI=1S/C19H24N2O2/c1-15(22-2)17-4-6-18(7-5-17)19-8-3-16(13-20-19)14-21-9-11-23-12-10-21/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: SVHJITUXHHMBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[4-(1-methoxyethyl)phenyl]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({6-[4-(1-methoxyethyl)phenyl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[4-(1-methoxyethyl)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): 1.5713644
• LogD (pH = 7.4): 2.723495
• Log P: 2.8038971
• 摩尔折射率: 92.2684 cm^3
• 极化性: 37.325573 Å^3
• 极化表面积: 34.59 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: 1.67
• LOG S: -1.9
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5