N-cyclopropyl-2-(piperidin-1-yl)-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase编号: 397376
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCc2ncccc2)ccc1)CN1CCCCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCc1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c27-23(17-25-13-4-1-5-14-25)26(21-10-11-21)16-19-7-6-9-22(15-19)28-18-20-8-2-3-12-24-20/h2-3,6-9,12,15,21H,1,4-5,10-11,13-14,16-18H2
• InChIKey: WUIHTINTCSOGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(piperidin-1-yl)-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(piperidin-1-yl)-N-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-(1-piperidinyl)-N-[3-(2-pyridinylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4295984
• LogD (pH = 7.4): 2.1821568
• Log P: 2.7795675
• 摩尔折射率: 110.0508 cm^3
• 极化性: 43.072506 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8