N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 742443
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C21H25ClN2O3/c1-15-9-12-27-20(15)21(26)24-10-7-16(8-11-24)5-6-19(25)23-14-17-3-2-4-18(22)13-17/h2-4,9,12-13,16H,5-8,10-11,14H2,1H3,(H,23,25)
• InChIKey: FCUFYQSZNNGANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(3-methyl-2-furoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.530535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2964382
• LogD (pH = 7.4): 3.2964382
• Log P: 3.2964382
• 摩尔折射率: 106.0562 cm^3
• 极化性: 40.331028 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.68
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6