N-cyclopentyl-1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 622758
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(N(C)C)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)C/C=C/c1ccc(cc1)N(C)C)NC1CCCC1
• InChI: InChI=1S/C24H34N6O/c1-28(2)21-13-11-19(12-14-21)7-5-15-29-16-6-10-22(17-29)30-18-23(26-27-30)24(31)25-20-8-3-4-9-20/h5,7,11-14,18,20,22H,3-4,6,8-10,15-17H2,1-2H3,(H,25,31)/b7-5+
• InChIKey: LCQZRVFXDRFBDN-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-3-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0952909
• LogD (pH = 7.4): 2.9194887
• Log P: 3.7617402
• 摩尔折射率: 137.9248 cm^3
• 极化性: 47.278908 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6