N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 342426
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N(C(=O)C1CC1)(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: O=C(C1CC1)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C24H31N3O2/c28-24(21-9-10-21)27(19-22-6-2-3-13-25-22)18-20-7-11-23(12-8-20)29-17-16-26-14-4-1-5-15-26/h2-3,6-8,11-13,21H,1,4-5,9-10,14-19H2
• InChIKey: RMAGLDCPCCHNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08105684
• LogD (pH = 7.4): 1.7529929
• Log P: 3.2209451
• 摩尔折射率: 114.8289 cm^3
• 极化性: 44.91778 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9