1-[4-(cyclopentylmethyl)piperazine-1-carbonyl]isoquinoline

• ChemBase编号: 644904
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(CC2CCCC2)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C20H25N3O/c24-20(19-18-8-4-3-7-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-1-2-6-16/h3-4,7-10,16H,1-2,5-6,11-15H2
• InChIKey: NTKMUAGVAWNBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopentylmethyl)piperazine-1-carbonyl]isoquinoline
• IUPAC传统名: 1-[4-(cyclopentylmethyl)piperazine-1-carbonyl]isoquinoline
• 别名: 1-{[4-(cyclopentylmethyl)-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): 0.465674
• LogD (pH = 7.4): 2.2312765
• Log P: 2.945727
• 摩尔折射率: 96.0452 cm^3
• 极化性: 38.29707 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: 3.38
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3