3-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 824316
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C21H29N3O3/c1-27-17-7-6-15-12-16(21(26)22-18(15)13-17)14-23-8-10-24(11-9-23)19-4-2-3-5-20(19)25/h6-7,12-13,19-20,25H,2-5,8-11,14H2,1H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: PAFJZKDNORTISK-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}methyl)-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.1803255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3351715
• LogD (pH = 7.4): 0.2859591
• Log P: 1.8344835
• 摩尔折射率: 108.0268 cm^3
• 极化性: 41.139473 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4