2-(2-ethylpiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 358850
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2C(CC)CCCC2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C19H28N2O3/c1-3-15-8-6-7-11-20(15)14-19(22)21-12-16(13-21)24-18-10-5-4-9-17(18)23-2/h4-5,9-10,15-16H,3,6-8,11-14H2,1-2H3
• InChIKey: NUAKDFYDBRRXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylpiperidin-1-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 2-ethyl-1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29646432
• LogD (pH = 7.4): 1.4710991
• Log P: 2.4726462
• 摩尔折射率: 93.4897 cm^3
• 极化性: 36.899704 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6