4-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}azetidin-3-yl)morpholine

• ChemBase编号: 455455
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(N3CC(N4CCOCC4)C3)CC2)cc1
• Canonical SMILES: Cc1cc(nn1c1ccc(cc1)N1CCC(CC1)N1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C23H33N5O/c1-18-15-19(2)28(24-18)22-5-3-20(4-6-22)25-9-7-21(8-10-25)27-16-23(17-27)26-11-13-29-14-12-26/h3-6,15,21,23H,7-14,16-17H2,1-2H3
• InChIKey: YPSCPKZEDGQPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-4-yl}azetidin-3-yl)morpholine
• 别名: 4-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5923618
• LogD (pH = 7.4): 1.2781553
• Log P: 2.213232
• 摩尔折射率: 118.8354 cm^3
• 极化性: 45.733204 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.74
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6