(1s,4s)-4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 336979
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)[C@@H]2CC[C@@H](CC2)O)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)[C@@H]1CC[C@@H](CC1)O)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)13-18-21-22-19(25(18)16-5-6-16)14-9-11-24(12-10-14)20(27)15-3-7-17(26)8-4-15/h14-17,26H,3-13H2,1-2H3/t15-,17+
• InChIKey: FTQZHQRZAKAQME-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• 别名: cis-4-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86809707
• LogD (pH = 7.4): 0.11129119
• Log P: 0.16149653
• 摩尔折射率: 106.5165 cm^3
• 极化性: 40.511242 Å^3
• 极化表面积: 74.49 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: -0.04
• LOG S: -3.21
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5