(3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 834337
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1ccc(OCc2ncccc2)cc1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H28N2O2/c1-17-14-24(13-11-22(17,25)19-7-8-19)15-18-5-9-21(10-6-18)26-16-20-4-2-3-12-23-20/h2-6,9-10,12,17,19,25H,7-8,11,13-16H2,1H3/t17-,22+/m1/s1
• InChIKey: LYNNYZPBCRUCIT-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[4-(pyridin-2-ylmethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26795658
• LogD (pH = 7.4): 1.4036701
• Log P: 2.846973
• 摩尔折射率: 102.9697 cm^3
• 极化性: 40.648594 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.5
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6