N-[(2-chlorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 514313
• 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)COC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C25H33ClN2O3/c1-30-18-22-14-20(9-11-24(22)31-2)17-28-13-5-6-19(16-28)10-12-25(29)27-15-21-7-3-4-8-23(21)26/h3-4,7-9,11,14,19H,5-6,10,12-13,15-18H2,1-2H3,(H,27,29)
• InChIKey: QHWGZXRMEGYFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.963043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2533116
• LogD (pH = 7.4): 2.9969287
• Log P: 4.162234
• 摩尔折射率: 126.2483 cm^3
• 极化性: 49.0897 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: 4.35
• LOG S: -4.97
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8