4-(3-{2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)morpholine

• ChemBase编号: 773185
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-18-7-10-22(11-8-18)17-19-5-2-3-6-20(19)24-14-4-9-21-12-15-23-16-13-21/h2-3,5-7H,4,8-17H2,1H3
• InChIKey: SLWFJBMBKZLUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)morpholine
• IUPAC传统名: 4-(3-{2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)morpholine
• 别名: 4-(3-{2-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propyl)morpholine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.04
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6591939
• LogD (pH = 7.4): 1.506192
• Log P: 2.5047884
• 摩尔折射率: 100.4095 cm^3
• 极化性: 38.846054 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4