N-[(3-methoxyphenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 778265
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H31N3O3S/c1-17-21(30-16-25-17)9-11-23(28)26-12-4-6-18(15-26)8-10-22(27)24-14-19-5-3-7-20(13-19)29-2/h3,5,7,13,16,18H,4,6,8-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: DZDWLYCTKHCSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.483424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.386011
• LogD (pH = 7.4): 2.3863404
• Log P: 2.3863444
• 摩尔折射率: 118.5959 cm^3
• 极化性: 45.769905 Å^3
• 极化表面积: 71.53 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: 1.56
• LOG S: -4.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8