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

• ChemBase编号: 680806
• 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)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C25H33ClN2O3/c1-3-31-24-16-21(7-9-23(24)30-2)18-28-13-11-19(12-14-28)8-10-25(29)27-17-20-5-4-6-22(26)15-20/h4-7,9,15-16,19H,3,8,10-14,17-18H2,1-2H3,(H,27,29)
• InChIKey: IMUYEOVGSXLDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4729304
• LogD (pH = 7.4): 3.2097514
• Log P: 4.40764
• 摩尔折射率: 125.97 cm^3
• 极化性: 49.076866 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: -5.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7