N,N-diethyl-1-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 594795
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c3c(ccc2)cccc3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc2c1cccc2)CC
• InChI: InChI=1S/C23H27N5O2/c1-3-26(4-2)23(30)21-16-28(25-24-21)18-12-14-27(15-13-18)22(29)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,16,18H,3-4,12-15H2,1-2H3
• InChIKey: PSGMQKOCOGZNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(1-naphthoyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5150402
• LogD (pH = 7.4): 2.5150404
• Log P: 2.5150404
• 摩尔折射率: 128.1584 cm^3
• 极化性: 44.877163 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3