5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)isoquinoline

• ChemBase编号: 857254
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C(=O)(C1CN(Cc2c3c(cncc3)ccc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H28N2O2/c1-18(2)29-23-10-4-6-19(14-23)25(28)22-9-5-13-27(17-22)16-21-8-3-7-20-15-26-12-11-24(20)21/h3-4,6-8,10-12,14-15,18,22H,5,9,13,16-17H2,1-2H3
• InChIKey: HDIOFAAHJBTHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)isoquinoline
• IUPAC传统名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}isoquinoline
• 别名: (3-isopropoxyphenyl)[1-(5-isoquinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.34706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3190347
• LogD (pH = 7.4): 3.0876944
• Log P: 4.2854156
• 摩尔折射率: 116.5696 cm^3
• 极化性: 46.53613 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.93
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5