(3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 838215
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: c1(CN2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(Cl)cncc1Cl
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H24Cl2N2O2/c1-12-10-21(11-14-15(18)8-20-9-16(14)19)5-4-17(12,22)13-2-6-23-7-3-13/h8-9,12-13,22H,2-7,10-11H2,1H3/t12-,17+/m1/s1
• InChIKey: SHWRVUXTAZTTRM-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(3,5-dichloro-4-pyridinyl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• 摩尔折射率: 93.3772 cm^3
• 极化性: 36.71898 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.273053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48340392
• LogD (pH = 7.4): 1.8853116
• Log P: 2.0479982

Provided by Chembridge

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.56