N-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine

• ChemBase编号: 416120
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H24N2OS/c23-20(18-14-24-19-11-5-4-10-17(18)19)22-12-6-9-16(13-22)21-15-7-2-1-3-8-15/h1-3,7-8,14,16,21H,4-6,9-13H2
• InChIKey: HBQOZBUVWVSOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• 别名: N-phenyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3272653
• LogD (pH = 7.4): 4.375782
• Log P: 4.376437
• 摩尔折射率: 100.9499 cm^3
• 极化性: 37.507984 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.83
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3