3-({4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-yl}oxy)-2-methylpyridine

• ChemBase编号: 613353
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1[C@H](COC)CCC1)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C18H27N3O3/c1-14-16(6-3-9-20-14)24-18(7-10-19-11-8-18)17(22)21-12-4-5-15(21)13-23-2/h3,6,9,15,19H,4-5,7-8,10-13H2,1-2H3/t15-/m0/s1
• InChIKey: XLEKXIJSBNPVTD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-yl}oxy)-2-methylpyridine
• IUPAC传统名: 3-({4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidin-4-yl}oxy)-2-methylpyridine
• 别名: 3-[(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}piperidin-4-yl)oxy]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3964632
• LogD (pH = 7.4): -2.0451822
• Log P: 0.13815948
• 摩尔折射率: 91.1069 cm^3
• 极化性: 35.950806 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5