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

• ChemBase编号: 562603
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: C(=O)(N(CCN1CCCC1)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCN1CCCC1
• InChI: InChI=1S/C26H36N4O2/c1-2-30(20-19-28-15-5-6-16-28)26(31)22-8-10-24(11-9-22)32-25-12-17-29(18-13-25)21-23-7-3-4-14-27-23/h3-4,7-11,14,25H,2,5-6,12-13,15-21H2,1H3
• InChIKey: HTMHVOHTQVLHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0565658
• LogD (pH = 7.4): 1.1527532
• Log P: 2.5098956
• 摩尔折射率: 129.0863 cm^3
• 极化性: 49.91195 Å^3
• 极化表面积: 48.91 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: 2.99
• LOG S: -2.64
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8