N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 439745
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: c1(c(ccs1)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C23H32N2O3S/c1-17-10-12-29-22(17)16-25-11-4-5-18(15-25)6-9-23(26)24-14-19-7-8-20(27-2)13-21(19)28-3/h7-8,10,12-13,18H,4-6,9,11,14-16H2,1-3H3,(H,24,26)
• InChIKey: YJMKHWZIMREROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.324001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5931954
• LogD (pH = 7.4): 1.9522845
• Log P: 3.9510438
• 摩尔折射率: 118.2707 cm^3
• 极化性: 45.783096 Å^3
• 极化表面积: 50.8 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: 4.05
• LOG S: -4.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7