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

• ChemBase编号: 560674
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1n(ccc1)CCCN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CCCn1cccn1
• InChI: InChI=1S/C21H33N5O/c1-27-17-16-24-14-6-21(7-15-24)19-25(18-20-4-9-22-10-5-20)11-3-13-26-12-2-8-23-26/h2,4-5,8-10,12,21H,3,6-7,11,13-19H2,1H3
• InChIKey: GKQLWUVZSGKKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[3-(pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2410607
• LogD (pH = 7.4): -2.5731049
• Log P: 1.4269422
• 摩尔折射率: 121.6142 cm^3
• 极化性: 42.710045 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -0.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10