5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]isoquinoline

• ChemBase编号: 352364
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(N1CC(COc2c(C)cccc2)CCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C23H24N2O2/c1-17-6-2-3-10-22(17)27-16-18-7-5-13-25(15-18)23(26)21-9-4-8-19-14-24-12-11-20(19)21/h2-4,6,8-12,14,18H,5,7,13,15-16H2,1H3
• InChIKey: LILKLTSSHVVJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]isoquinoline
• IUPAC传统名: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]isoquinoline
• 别名: 5-({3-[(2-methylphenoxy)methyl]-1-piperidinyl}carbonyl)isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6957223
• LogD (pH = 7.4): 3.7106383
• Log P: 3.7108326
• 摩尔折射率: 106.9677 cm^3
• 极化性: 42.164604 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4