2-{[1-(cyclopentylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 773429
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-8-9-20(22(25)23-17-6-7-17)21(14-19)27-18-10-12-24(13-11-18)15-16-4-2-3-5-16/h8-9,14,16-18H,2-7,10-13,15H2,1H3,(H,23,25)
• InChIKey: LHFMYNBAXPRJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(cyclopentylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 2-{[1-(cyclopentylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• 别名: 2-{[1-(cyclopentylmethyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5058618
• LogD (pH = 7.4): 0.7296827
• Log P: 2.894305
• 摩尔折射率: 106.7658 cm^3
• 极化性: 41.47642 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6