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

• ChemBase编号: 516766
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C25H32N2O3S/c1-17-14-19(30-2)10-11-22(17)26-24(28)12-9-18-6-5-13-27(15-18)25(29)21-16-31-23-8-4-3-7-20(21)23/h10-11,14,16,18H,3-9,12-13,15H2,1-2H3,(H,26,28)
• InChIKey: SMNZWVCQMQXTOZ-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-benzothiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.21066
• LogD (pH = 7.4): 5.2106605
• Log P: 5.2106605
• 摩尔折射率: 126.7186 cm^3
• 极化性: 47.380787 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5