N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385639
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(nnn(c1)C1CN(CCC2=C(CCCC2(C)C)C)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C22H37N5O2/c1-17-7-4-10-22(2,3)19(17)9-13-26-12-5-8-18(15-26)27-16-20(24-25-27)21(29)23-11-6-14-28/h16,18,28H,4-15H2,1-3H3,(H,23,29)
• InChIKey: XZEDXRMBPDPVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-{1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0792001
• LogD (pH = 7.4): 0.36016816
• Log P: 2.2402098
• 摩尔折射率: 127.8882 cm^3
• 极化性: 44.464096 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: 3.44
• LOG S: -4.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8