N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 323764
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C21H33N3O3/c1-26-13-11-23-9-6-18(7-10-23)16-24(17-20-5-3-12-27-20)21(25)14-19-4-2-8-22-15-19/h2,4,8,15,18,20H,3,5-7,9-14,16-17H2,1H3
• InChIKey: JKRRFSTWFRFBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2940464
• LogD (pH = 7.4): -0.54944104
• Log P: 0.8927516
• 摩尔折射率: 106.3916 cm^3
• 极化性: 41.55535 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.33
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8