N-[(1-cyclohexylpiperidin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 628297
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c26-21-19-9-5-4-8-18(19)20(15-24-21)22(27)23-14-16-10-12-25(13-11-16)17-6-2-1-3-7-17/h4-5,8-9,15-17H,1-3,6-7,10-14H2,(H,23,27)(H,24,26)
• InChIKey: BIEPYDCOFKMXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-4-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[(1-cyclohexylpiperidin-4-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.609705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9599428
• LogD (pH = 7.4): -0.26160744
• Log P: 2.3582497
• 摩尔折射率: 107.4372 cm^3
• 极化性: 41.15534 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4