N-cyclopropyl-1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 433599
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)CCC1N(C(=O)COc2ccc(cc2)OC)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O4/c1-30-18-7-9-19(10-8-18)31-15-21(28)27-12-3-2-4-17(27)11-13-26-14-20(24-25-26)22(29)23-16-5-6-16/h7-10,14,16-17H,2-6,11-13,15H2,1H3,(H,23,29)
• InChIKey: JTABGICCDDJLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(4-methoxyphenoxy)acetyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.520825
• LogD (pH = 7.4): 1.5208114
• Log P: 1.5208254
• 摩尔折射率: 125.5259 cm^3
• 极化性: 43.800007 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.77
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8