N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-propylpiperidin-4-amine

• ChemBase编号: 582249
• 分子式: C17H31N3S
• 平均质量: 309.51314
• 单一同位素质量: 309.22386901
• SMILES: c1(C(CNC2CCN(CC2)CCC)N(C)C)c(ccs1)C
• Canonical SMILES: CCCN1CCC(CC1)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C17H31N3S/c1-5-9-20-10-6-15(7-11-20)18-13-16(19(3)4)17-14(2)8-12-21-17/h8,12,15-16,18H,5-7,9-11,13H2,1-4H3
• InChIKey: VPZKISDHKXLLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-propylpiperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-propylpiperidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)-N~2~-(1-propylpiperidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.432399
• LogD (pH = 7.4): -0.588496
• Log P: 2.9424455
• 摩尔折射率: 93.6501 cm^3
• 极化性: 36.699753 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 2.83
• LOG S: -2.87
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 7