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

• ChemBase编号: 751180
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(CC2CCC2)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C19H23N3O/c23-19(18-17-7-2-1-6-16(17)8-9-20-18)22-12-10-21(11-13-22)14-15-4-3-5-15/h1-2,6-9,15H,3-5,10-14H2
• InChIKey: IIMLXFJWAVAASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylmethyl)piperazine-1-carbonyl]isoquinoline
• IUPAC传统名: 1-[4-(cyclobutylmethyl)piperazine-1-carbonyl]isoquinoline
• 别名: 1-{[4-(cyclobutylmethyl)-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): 0.22619419
• LogD (pH = 7.4): 1.9565272
• Log P: 2.5011585
• 摩尔折射率: 91.4442 cm^3
• 极化性: 36.451107 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: 2.82
• LOG S: -2.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3