2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 481736
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)N1CCCCC1
• Canonical SMILES: CN(C(C(=O)N1CC(C1)N1CCCCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O/c1-15-8-7-9-16(12-15)18(20(2)3)19(23)22-13-17(14-22)21-10-5-4-6-11-21/h7-9,12,17-18H,4-6,10-11,13-14H2,1-3H3
• InChIKey: RKRYSTAAFLXXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[3-(1-piperidinyl)-1-azetidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.187455
• LogD (pH = 7.4): 1.8569897
• Log P: 2.5156658
• 摩尔折射率: 94.9497 cm^3
• 极化性: 37.004494 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4