2-methyl-3-({4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 511274
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)C1(CCNCC1)Oc1cccnc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)16-6-5-13-22(16)18(23)19(8-11-20-12-9-19)24-17-7-4-10-21-15(17)3/h4-7,10,14,16,20H,8-9,11-13H2,1-3H3
• InChIKey: KXWIXOSYFKXKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-{[4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)piperidin-4-yl]oxy}-2-methylpyridine
• 别名: 3-({4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]piperidin-4-yl}oxy)-2-methylpyridine

理论计算性质

JChem

• 摩尔折射率: 94.6162 cm^3
• 极化性: 36.848106 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1552906
• LogD (pH = 7.4): -0.80401
• Log P: 1.3793315

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.13