dimethyl(3-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 832368
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(C2CN(c3c(cncc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ccncc1C)C
• InChI: InChI=1S/C19H29N5/c1-16-14-20-8-7-18(16)24-11-4-6-17(15-24)19-21-9-13-23(19)12-5-10-22(2)3/h7-9,13-14,17H,4-6,10-12,15H2,1-3H3
• InChIKey: LDMGACXRZIAYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.218661
• LogD (pH = 7.4): -1.1680521
• Log P: 2.1095233
• 摩尔折射率: 100.1898 cm^3
• 极化性: 37.79828 Å^3
• 极化表面积: 37.19 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: 1.78
• LOG S: -2.1
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6