1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 818314
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2cc3c(OCO3)cc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N5O4/c29-22(9-5-16-4-8-20-21(13-16)32-15-31-20)28-11-2-1-3-18(28)10-12-27-14-19(25-26-27)23(30)24-17-6-7-17/h4,8,13-14,17-18H,1-3,5-7,9-12,15H2,(H,24,30)
• InChIKey: LLVAHSNFGNPQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}ethyl)-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-piperidinyl}ethyl)-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0637343
• LogD (pH = 7.4): 2.0637212
• Log P: 2.063735
• 摩尔折射率: 128.1904 cm^3
• 极化性: 44.913204 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.36
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8