1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 558628
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c24-21(20-14-16-8-3-1-6-12-19(16)25-20)23-13-7-11-18(15-23)22-17-9-4-2-5-10-17/h2,4-5,9-10,14,18,22H,1,3,6-8,11-13,15H2
• InChIKey: YJDIYAJPSAYPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-phenylpiperidin-3-amine
• 别名: N-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9042754
• LogD (pH = 7.4): 4.9527903
• Log P: 4.9534454
• 摩尔折射率: 105.335 cm^3
• 极化性: 39.355556 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: 4.91
• LOG S: -5.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3