[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine

• ChemBase编号: 439992
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H30N4O3/c1-18-13-23(27(3)25-18)24(29)28-10-7-21(8-11-28)31-22-6-4-5-19(14-22)15-26(2)16-20-9-12-30-17-20/h4-6,9,12-14,17,21H,7-8,10-11,15-16H2,1-3H3
• InChIKey: YEIKEAOHBUAWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine
• IUPAC传统名: [(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08025957
• LogD (pH = 7.4): 1.6534235
• Log P: 2.2087963
• 摩尔折射率: 131.9551 cm^3
• 极化性: 45.755165 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.82
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7