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

• ChemBase编号: 708803
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: N1(C(C2CCN(Cc3ncc[nH]3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H29N5/c1-14(21-11-9-19(2)10-12-21)15-3-7-20(8-4-15)13-16-17-5-6-18-16/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,17,18)
• InChIKey: YKVXXBRCHRPUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.13095
• LogD (pH = 7.4): -1.6846781
• Log P: 0.6204405
• 摩尔折射率: 87.6205 cm^3
• 极化性: 34.21215 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.45
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4