N-(2-hydroxyethyl)-N-methyl-1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747459
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)18-6-4-17(5-7-18)14-25-10-8-19(9-11-25)26-15-20(22-23-26)21(28)24(3)12-13-27/h4,15,18-19,27H,1,5-14H2,2-3H3/t18-/m1/s1
• InChIKey: JJWAFUCUGAQHKF-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6692382
• LogD (pH = 7.4): -0.047245152
• Log P: 1.4983954
• 摩尔折射率: 123.5553 cm^3
• 极化性: 42.381516 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.78
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7