1-(3,5-dichloro-4-methylbenzoyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 727020
• 分子式: C18H27Cl2N3O
• 平均质量: 372.33248
• 单一同位素质量: 371.15311786
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C)C)C
• InChI: InChI=1S/C18H27Cl2N3O/c1-13-16(19)10-14(11-17(13)20)18(24)23-7-5-6-15(12-23)22(4)9-8-21(2)3/h10-11,15H,5-9,12H2,1-4H3
• InChIKey: HIRTVJVSDSRJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-[1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinyl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.041209556
• LogD (pH = 7.4): 1.5878906
• Log P: 3.4956026
• 摩尔折射率: 102.83 cm^3
• 极化性: 39.40939 Å^3
• 极化表面积: 26.79 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: 2.95
• LOG S: -4.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5