N-[2-(diethylamino)ethyl]-N-ethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 537903
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C(=O)(N(CCN(CC)CC)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCN(CC)CC
• InChI: InChI=1S/C26H38N4O2/c1-4-28(5-2)19-20-30(6-3)26(31)22-10-12-24(13-11-22)32-25-14-17-29(18-15-25)21-23-9-7-8-16-27-23/h7-13,16,25H,4-6,14-15,17-21H2,1-3H3
• InChIKey: NQKLCAIDDNHTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0511913
• LogD (pH = 7.4): 1.0010369
• Log P: 2.817714
• 摩尔折射率: 131.0425 cm^3
• 极化性: 50.644665 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.7
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7