N-[3-(dimethylamino)propyl]-1-(3,4-dimethylbenzoyl)-N-methylpiperidin-3-amine

• ChemBase编号: 450726
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C20H33N3O/c1-16-9-10-18(14-17(16)2)20(24)23-13-6-8-19(15-23)22(5)12-7-11-21(3)4/h9-10,14,19H,6-8,11-13,15H2,1-5H3
• InChIKey: IKYJZKGZHFYMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-(3,4-dimethylbenzoyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(3,4-dimethylbenzoyl)-N-methylpiperidin-3-amine
• 别名: N-[1-(3,4-dimethylbenzoyl)-3-piperidinyl]-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4959128
• LogD (pH = 7.4): 0.11521125
• Log P: 2.8608944
• 摩尔折射率: 103.127 cm^3
• 极化性: 39.287 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5