1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine

• ChemBase编号: 569799
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(C1)Oc1ccc(cc1)C
• Canonical SMILES: CC(N1CCCCC1)(CN1CC(C1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H30N2O/c1-16-7-9-17(10-8-16)22-18-13-20(14-18)15-19(2,3)21-11-5-4-6-12-21/h7-10,18H,4-6,11-15H2,1-3H3
• InChIKey: VGSBTURTSWFQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine
• IUPAC传统名: 1-{2-methyl-1-[3-(4-methylphenoxy)azetidin-1-yl]propan-2-yl}piperidine
• 别名: 1-{1,1-dimethyl-2-[3-(4-methylphenoxy)azetidin-1-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32987648
• LogD (pH = 7.4): 1.3611999
• Log P: 3.8020449
• 摩尔折射率: 92.5008 cm^3
• 极化性: 36.495815 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.97
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5