[1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol

• ChemBase编号: 825175
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c(nn(c1)CCN1CCC(CC1)CO)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: OCC1CCN(CC1)CCn1cc(c(n1)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H32N4O/c1-15-18(12-22-11-17-2-3-19(22)10-17)13-23(20-15)9-8-21-6-4-16(14-24)5-7-21/h13,16-17,19,24H,2-12,14H2,1H3/t17-,19-/m0/s1
• InChIKey: XFFGVMXTEZTYBS-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methylpyrazol-1-yl}ethyl)piperidin-4-yl]methanol
• 别名: [1-(2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8827085
• LogD (pH = 7.4): -1.50121
• Log P: 1.0727508
• 摩尔折射率: 109.2092 cm^3
• 极化性: 37.922764 Å^3
• 极化表面积: 44.53 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: 1.06
• LOG S: -1.52
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6