[3-(cyclopropylmethyl)-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidin-3-yl]methanol

• ChemBase编号: 458087
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(c2ncc(CN3CCN(CC3)C)cc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)CN1CCN(CC1)C)CC1CC1
• InChI: InChI=1S/C21H34N4O/c1-23-9-11-24(12-10-23)15-19-5-6-20(22-14-19)25-8-2-7-21(16-25,17-26)13-18-3-4-18/h5-6,14,18,26H,2-4,7-13,15-17H2,1H3
• InChIKey: YMMAJPZFHLEEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42256126
• LogD (pH = 7.4): 1.4154333
• Log P: 2.2715902
• 摩尔折射率: 107.9708 cm^3
• 极化性: 41.52208 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.56
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6