1-[3-(dimethylamino)benzoyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase编号: 422097
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C)C
• InChI: InChI=1S/C20H34N4O/c1-21(2)12-8-13-23(5)19-11-7-14-24(16-19)20(25)17-9-6-10-18(15-17)22(3)4/h6,9-10,15,19H,7-8,11-14,16H2,1-5H3
• InChIKey: OCWCPWOYKWTRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)benzoyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[3-(dimethylamino)benzoyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4220047
• LogD (pH = 7.4): -0.80368024
• Log P: 1.9420954
• 摩尔折射率: 107.4732 cm^3
• 极化性: 40.57348 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.55
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5