(3R)-1-({1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 347480
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H29N5O/c29-22-10-13-27(17-22)15-20-16-28(25-24-20)21-8-11-26(12-9-21)14-19-6-3-5-18-4-1-2-7-23(18)19/h1-7,16,21-22,29H,8-15,17H2/t22-/m1/s1
• InChIKey: IAVYXITVBCJLIL-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-({1-[1-(1-naphthylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5109286
• LogD (pH = 7.4): 0.11258015
• Log P: 2.0419545
• 摩尔折射率: 126.7117 cm^3
• 极化性: 45.769775 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.5
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5