1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline

• ChemBase编号: 686991
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H19N3OS/c23-19(18-17-6-2-1-4-15(17)7-8-20-18)22-11-9-21(10-12-22)14-16-5-3-13-24-16/h1-8,13H,9-12,14H2
• InChIKey: SRJHXVYZQRWURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline
• IUPAC传统名: 1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline
• 别名: 1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5649338
• LogD (pH = 7.4): 2.8095598
• Log P: 2.913367
• 摩尔折射率: 96.4037 cm^3
• 极化性: 38.03464 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3