N-[(3-methoxyphenyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 602729
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(sc(c1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-22-13-20(27-16)15-24-10-4-6-17(14-24)8-9-21(25)23-12-18-5-3-7-19(11-18)26-2/h3,5,7,11,13,17H,4,6,8-10,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: WAUAWVYSORSXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.239921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.182668
• LogD (pH = 7.4): 1.5837419
• Log P: 2.5967093
• 摩尔折射率: 109.3096 cm^3
• 极化性: 42.392204 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7