2-({[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 656595
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H26N2O2S/c1-15-5-6-19-16(12-15)13-20(26-19)21(24)23-10-7-18(8-11-23)25-14-17-4-2-3-9-22-17/h2-4,9,13,15,18H,5-8,10-12,14H2,1H3
• InChIKey: SWHWLNFEHWNTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.597151
• LogD (pH = 7.4): 3.6051874
• Log P: 3.6052911
• 摩尔折射率: 104.1976 cm^3
• 极化性: 39.85233 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4