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

• ChemBase编号: 449286
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2ccccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c28-21(12-9-17-6-2-1-3-7-17)27-14-5-4-8-19(27)13-15-26-16-20(24-25-26)22(29)23-18-10-11-18/h1-3,6-7,16,18-19H,4-5,8-15H2,(H,23,29)
• InChIKey: NLGMWWMRUMYWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.440501
• LogD (pH = 7.4): 2.4404876
• Log P: 2.4405015
• 摩尔折射率: 122.4235 cm^3
• 极化性: 42.398502 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8