N-[3-(dimethylamino)propyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 791111
• 分子式: C19H32FN3O
• 平均质量: 337.4752832
• 单一同位素质量: 337.25294088
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H32FN3O/c1-21(2)10-6-11-22(3)17-7-5-12-23(15-17)14-16-8-9-18(24-4)13-19(16)20/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3
• InChIKey: CHFFWSZTXRMNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[1-(2-fluoro-4-methoxybenzyl)-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): -3.40088
• LogD (pH = 7.4): -0.7059776
• Log P: 2.4624865
• 摩尔折射率: 99.3951 cm^3
• 极化性: 38.441223 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -0.11
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6