4-({1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 688166
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(CC(CN2CCOCC2)CCC1)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O2/c1-21-17-5-4-15(11-18-17)12-20-6-2-3-16(14-20)13-19-7-9-22-10-8-19/h4-5,11,16H,2-3,6-10,12-14H2,1H3
• InChIKey: XQLRFZSIBKNIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4367108
• LogD (pH = 7.4): 0.10620394
• Log P: 1.4442196
• 摩尔折射率: 88.4653 cm^3
• 极化性: 34.49176 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5