N-[(2-chlorophenyl)methyl]-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 463504
• 分子式: C25H33ClN2O3
• 平均质量: 444.99412
• 单一同位素质量: 444.21797061
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C25H33ClN2O3/c1-3-31-24-15-20(10-12-23(24)30-2)18-28-14-6-7-19(17-28)11-13-25(29)27-16-21-8-4-5-9-22(21)26/h4-5,8-10,12,15,19H,3,6-7,11,13-14,16-18H2,1-2H3,(H,27,29)
• InChIKey: SSTVUCKDVUPLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.91265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6901767
• LogD (pH = 7.4): 3.4547114
• Log P: 4.485594
• 摩尔折射率: 125.893 cm^3
• 极化性: 49.08087 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7