3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 409962
• 分子式: C22H29ClN2O3S
• 平均质量: 436.99526
• 单一同位素质量: 436.15874148
• SMILES: s1c(ccc1CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)Cl
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C22H29ClN2O3S/c1-27-18-7-6-17(20(12-18)28-2)13-24-22(26)10-5-16-4-3-11-25(14-16)15-19-8-9-21(23)29-19/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: QOOGQQYGKUWYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.916578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7604841
• LogD (pH = 7.4): 3.522214
• Log P: 4.207663
• 摩尔折射率: 117.1942 cm^3
• 极化性: 45.965405 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: 4.35
• LOG S: -4.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7