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

• ChemBase编号: 533425
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1c(cc([nH]1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C1CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H29N3O2/c1-13-11-21(12-16-10-17(20-19-16)14-2-3-14)7-6-18(13,22)15-4-8-23-9-5-15/h10,13-15,22H,2-9,11-12H2,1H3,(H,19,20)/t13-,18+/m1/s1
• InChIKey: HQYPKRDPKDNCFF-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0487635
• LogD (pH = 7.4): 0.6734256
• Log P: 1.1929328
• 摩尔折射率: 91.4801 cm^3
• 极化性: 35.32954 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.38
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4