(3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 526244
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H31N3O2S/c1-21-9-11-22(12-10-21)16-7-8-23(14-17(16)24)20(25)19-13-15-5-3-2-4-6-18(15)26-19/h13,16-17,24H,2-12,14H2,1H3/t16-,17-/m1/s1
• InChIKey: XEOWKAWXNOMIRG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29326415
• LogD (pH = 7.4): 1.4804791
• Log P: 2.397013
• 摩尔折射率: 106.4393 cm^3
• 极化性: 40.783604 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2