N-[3-(dimethylamino)propyl]-1-[(4,5-dimethylfuran-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 757844
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: c1(oc(c(c1)C)C)CN1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1oc(c(c1)C)C)C)C
• InChI: InChI=1S/C18H33N3O/c1-15-12-18(22-16(15)2)14-21-11-6-8-17(13-21)20(5)10-7-9-19(3)4/h12,17H,6-11,13-14H2,1-5H3
• InChIKey: XCBHJFWHFDHHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-[(4,5-dimethylfuran-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-[(4,5-dimethylfuran-2-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(4,5-dimethyl-2-furyl)methyl]-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): -4.135645
• LogD (pH = 7.4): -1.4500953
• Log P: 2.2506852
• 摩尔折射率: 95.2973 cm^3
• 极化性: 36.683037 Å^3
• 极化表面积: 22.86 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -0.39
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6