1-(1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 331637
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccc(cn1)Cn1cncc1)C
• InChI: InChI=1S/C21H32N6/c1-18(26-13-11-24(2)12-14-26)20-5-8-27(9-6-20)21-4-3-19(15-23-21)16-25-10-7-22-17-25/h3-4,7,10,15,17-18,20H,5-6,8-9,11-14,16H2,1-2H3
• InChIKey: SGDWDISMJQPVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6719205
• LogD (pH = 7.4): -0.1740621
• Log P: 2.0388553
• 摩尔折射率: 111.8453 cm^3
• 极化性: 42.43856 Å^3
• 极化表面积: 40.43 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: 0.46
• LOG S: -1.27
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5