N-cyclohexyl-4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 566267
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H32N6O2/c26-18-8-9-23(14-18)12-16-13-25(22-21-16)17-6-10-24(11-7-17)19(27)20-15-4-2-1-3-5-15/h13,15,17-18,26H,1-12,14H2,(H,20,27)/t18-/m1/s1
• InChIKey: UEFXGZNUHZRFKL-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.605628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0324111
• LogD (pH = 7.4): 0.15554447
• Log P: 0.24430007
• 摩尔折射率: 114.5077 cm^3
• 极化性: 39.897133 Å^3
• 极化表面积: 86.52 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: 2
• Log P: 0.17
• LOG S: -3.4
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4