N-cyclopropyl-3-methoxy-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 607240
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c1-29-23-9-6-8-21(18-23)25(28)27(22-11-12-22)19-20-7-5-10-24(17-20)30-16-15-26-13-3-2-4-14-26/h5-10,17-18,22H,2-4,11-16,19H2,1H3
• InChIKey: AFGNOSPIHJLCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-methoxy-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-methoxy-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-3-methoxy-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89692986
• LogD (pH = 7.4): 2.5541048
• Log P: 4.014944
• 摩尔折射率: 119.8411 cm^3
• 极化性: 46.273132 Å^3
• 极化表面积: 42.01 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: 4.63
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8