1-(2-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 346539
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)CCC1N(Cc2c(c(OCC)ccc2)O)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-4-30-20-10-7-8-17(21(20)28)14-26-12-6-5-9-18(26)11-13-27-15-19(24-25-27)22(29)23-16(2)3/h7-8,10,15-16,18,28H,4-6,9,11-14H2,1-3H3,(H,23,29)
• InChIKey: QJRCWCPNVJUDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(3-ethoxy-2-hydroxybenzyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.420549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4510666
• LogD (pH = 7.4): 0.9661067
• Log P: 1.8929635
• 摩尔折射率: 128.5909 cm^3
• 极化性: 44.647316 Å^3
• 极化表面积: 92.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.91
• 极化表面积: 92.51 Å^2