4-(1-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 752979
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(ncc(c1)C1=CCN(CC(N2CCOCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1=CCN(CC1)CC(N1CCOCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-18(25-11-13-28-14-12-25)16-24-9-7-19(8-10-24)20-15-23-26(17-20)21-5-3-4-6-22(21)27-2/h3-7,15,17-18H,8-14,16H2,1-2H3
• InChIKey: ZTNBQHMAOKKDDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5064248
• LogD (pH = 7.4): 1.247686
• Log P: 2.4952862
• 摩尔折射率: 113.807 cm^3
• 极化性: 44.159164 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.2
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6