[(2R)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 559490
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1n(cc(n1)CN1[C@@H](CO)CCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: OC[C@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H28N6O/c1-15-11-18(4-7-20-15)23-9-5-17(6-10-23)25-13-16(21-22-25)12-24-8-2-3-19(24)14-26/h4,7,11,13,17,19,26H,2-3,5-6,8-10,12,14H2,1H3/t19-/m1/s1
• InChIKey: MPCMNHDUDDTWDL-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4288814
• LogD (pH = 7.4): -0.79029524
• Log P: 0.6501853
• 摩尔折射率: 113.2266 cm^3
• 极化性: 38.72275 Å^3
• 极化表面积: 70.31 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: 1.03
• LOG S: -1.67
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5