{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 399191
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(nccc1)c1cc(CN(CC2OCCC2)CC2CCN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C24H36N4O2/c1-29-16-14-26-12-8-21(9-13-26)18-27(20-24-7-3-15-30-24)19-22-5-2-6-23(17-22)28-11-4-10-25-28/h2,4-6,10-11,17,21,24H,3,7-9,12-16,18-20H2,1H3
• InChIKey: GXNXOXRBISENDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[3-(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): -3.8123071
• LogD (pH = 7.4): -1.1806775
• Log P: 2.8594816
• 摩尔折射率: 122.5297 cm^3
• 极化性: 48.01998 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: -2.19
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9