N-cyclohexyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 411219
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1c(N(C2CCCCC2)C)nccc1)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-3-15-14-24-13-12-22(15)19(23)17-10-7-11-20-18(17)21(2)16-8-5-4-6-9-16/h7,10-11,15-16H,3-6,8-9,12-14H2,1-2H3/t15-/m0/s1
• InChIKey: AOXZQJNBCMNOMK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-[(3S)-3-ethylmorpholine-4-carbonyl]-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1334898
• LogD (pH = 7.4): 3.2737901
• Log P: 3.2759347
• 摩尔折射率: 96.5465 cm^3
• 极化性: 36.579403 Å^3
• 极化表面积: 45.67 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: 2.3
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4