N-(3-hydroxypropyl)-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: 684616
• 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)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)18-6-4-17(5-7-18)14-25-11-8-19(9-12-25)26-15-20(23-24-26)21(28)22-10-3-13-27/h4,15,18-19,27H,1,3,5-14H2,2H3,(H,22,28)/t18-/m1/s1
• InChIKey: ACLZBDFLXHSAEM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8334899
• LogD (pH = 7.4): -0.21193859
• Log P: 1.3346791
• 摩尔折射率: 123.524 cm^3
• 极化性: 42.381626 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.61
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8