[3-(cyclopropylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 772115
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(cn(nc1)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)C)CC1CC1
• InChI: InChI=1S/C15H25N3O/c1-17-9-14(8-16-17)10-18-6-2-5-15(11-18,12-19)7-13-3-4-13/h8-9,13,19H,2-7,10-12H2,1H3
• InChIKey: MZJCEBVRVJDOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.457233
• LogD (pH = 7.4): 0.3031872
• Log P: 1.3675019
• 摩尔折射率: 88.2389 cm^3
• 极化性: 29.837572 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.91
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5