N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 489127
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H33N3O2S/c1-17-14-19(29-2)10-11-20(17)25-23(28)12-9-18-6-5-13-27(15-18)16-24-26-21-7-3-4-8-22(21)30-24/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: UOXYZIBJUYPVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.441155
• LogD (pH = 7.4): 4.1623564
• Log P: 4.6794977
• 摩尔折射率: 123.3953 cm^3
• 极化性: 47.020153 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6