{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 748306
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(nccc1)c1ccc(CN(CC2OCCC2)CC2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C24H36N4O2/c1-29-17-15-26-13-9-22(10-14-26)19-27(20-24-4-2-16-30-24)18-21-5-7-23(8-6-21)28-12-3-11-25-28/h3,5-8,11-12,22,24H,2,4,9-10,13-20H2,1H3
• InChIKey: RGULNJGVUMJTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7832043
• LogD (pH = 7.4): -1.0197227
• Log P: 2.8594816
• 摩尔折射率: 122.5297 cm^3
• 极化性: 48.01971 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.22
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9