1-methyl-4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 497828
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1(C(C2CCN(Cc3nc(ccc3)C)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H32N4/c1-16-5-4-6-19(20-16)15-22-9-7-18(8-10-22)17(2)23-13-11-21(3)12-14-23/h4-6,17-18H,7-15H2,1-3H3
• InChIKey: OIVQXYABIFFZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.755267
• LogD (pH = 7.4): -0.87651145
• Log P: 1.6609137
• 摩尔折射率: 97.2511 cm^3
• 极化性: 38.290134 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 1.01
• LOG S: -0.06
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4