N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 656323
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC1(CC1)CN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c25-17(16-12-24(22-21-16)11-15-2-1-5-19-10-15)20-13-18(3-4-18)14-23-6-8-26-9-7-23/h12,15,19H,1-11,13-14H2,(H,20,25)
• InChIKey: KEIVWVSAMFZWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.741441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6214066
• LogD (pH = 7.4): -2.8771396
• Log P: -0.15476613
• 摩尔折射率: 110.7132 cm^3
• 极化性: 38.237186 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7