N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 828733
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-27-16-21-7-6-20(28-21)15-25-11-9-17(10-12-25)5-8-22(26)24-14-18-3-2-4-19(23)13-18/h2-4,6-7,13,17H,5,8-12,14-16H2,1H3,(H,24,26)
• InChIKey: SZBVGLXUGWQGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.710617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3385827
• LogD (pH = 7.4): 2.0880737
• Log P: 3.2221992
• 摩尔折射率: 112.1305 cm^3
• 极化性: 43.44162 Å^3
• 极化表面积: 54.71 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: 3.61
• LOG S: -4.3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8