(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 533302
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N1CCC(N2CC([C@](CC2)(O)COC)(C)C)CC1)c1nccnc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H30N4O3/c1-18(2)13-23(11-6-19(18,25)14-26-3)15-4-9-22(10-5-15)17(24)16-12-20-7-8-21-16/h7-8,12,15,25H,4-6,9-11,13-14H2,1-3H3/t19-/m1/s1
• InChIKey: OGTDUYHJUHNXBC-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1'-(pyrazin-2-ylcarbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8204944
• LogD (pH = 7.4): -2.2622545
• Log P: -0.5849222
• 摩尔折射率: 99.1118 cm^3
• 极化性: 38.561974 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.85
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4