(1-{2-[3-methyl-4-(morpholin-4-ylmethyl)-1H-pyrazol-1-yl]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 737547
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(nn(c1)CCN1CC(CO)CCC1)C)CN1CCOCC1
• Canonical SMILES: OCC1CCCN(C1)CCn1cc(c(n1)C)CN1CCOCC1
• InChI: InChI=1S/C17H30N4O2/c1-15-17(12-20-7-9-23-10-8-20)13-21(18-15)6-5-19-4-2-3-16(11-19)14-22/h13,16,22H,2-12,14H2,1H3
• InChIKey: XTNFMQKPGDKNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[3-methyl-4-(morpholin-4-ylmethyl)-1H-pyrazol-1-yl]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[3-methyl-4-(morpholin-4-ylmethyl)pyrazol-1-yl]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[3-methyl-4-(morpholin-4-ylmethyl)-1H-pyrazol-1-yl]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7374442
• LogD (pH = 7.4): -1.1818277
• Log P: 0.094233945
• 摩尔折射率: 103.6327 cm^3
• 极化性: 35.663345 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6