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

• ChemBase编号: 755667
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H34N6O/c1-21(2)8-5-10-23-11-7-20-18(23)17-6-4-9-25(16-17)19(26)24-14-12-22(3)13-15-24/h7,11,17H,4-6,8-10,12-16H2,1-3H3
• InChIKey: KHMMVHYPIZATAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.384301
• LogD (pH = 7.4): -2.278153
• Log P: 0.11047465
• 摩尔折射率: 105.5984 cm^3
• 极化性: 40.4662 Å^3
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.39
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 5