N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 507802
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C21H35N3O/c1-5-16-25-21-12-7-6-10-19(21)17-24-15-8-11-20(18-24)23(4)14-9-13-22(2)3/h5-7,10,12,20H,1,8-9,11,13-18H2,2-4H3
• InChIKey: GDTGNXLPEKRPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: N-{1-[2-(allyloxy)benzyl]-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): -3.2328472
• LogD (pH = 7.4): -0.5263354
• Log P: 3.0510345
• 摩尔折射率: 108.3414 cm^3
• 极化性: 42.28902 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -0.61
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 9