(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 435637
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H35N3O2/c1-18-16-25(13-9-22(18,26)19-7-14-27-15-8-19)21-5-11-24(12-6-21)17-20-4-2-3-10-23-20/h2-4,10,18-19,21,26H,5-9,11-17H2,1H3/t18-,22+/m1/s1
• InChIKey: MCCODVZDEAJFMS-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1'-(pyridin-2-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.023443
• LogD (pH = 7.4): -1.5905341
• Log P: 0.9481869
• 摩尔折射率: 108.6965 cm^3
• 极化性: 42.91488 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.43
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4