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

• ChemBase编号: 789787
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H29N5O4/c1-3-25(4-2)22(29)18-14-27(24-23-18)17-9-11-26(12-10-17)21(28)8-6-16-5-7-19-20(13-16)31-15-30-19/h5,7,13-14,17H,3-4,6,8-12,15H2,1-2H3
• InChIKey: QOQGICXDVDNHQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5735309
• LogD (pH = 7.4): 1.5735312
• Log P: 1.5735312
• 摩尔折射率: 126.1275 cm^3
• 极化性: 43.796955 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5