N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 426902
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-3-26-20-13-17(6-10-19(20)25-2)15-23-12-4-5-16(14-23)7-11-21(24)22-18-8-9-18/h6,10,13,16,18H,3-5,7-9,11-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: QKISLEUMGKXWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.708872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17277664
• LogD (pH = 7.4): 1.5917583
• Log P: 2.6226406
• 摩尔折射率: 103.6868 cm^3
• 极化性: 40.5779 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.46
• LOG S: -3.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6