1-(naphthalen-1-ylmethyl)-N-[(3S)-piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 441638
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N[C@@H]1CNCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N[C@H]1CCCNC1
• InChI: InChI=1S/C19H21N5O/c25-19(21-16-8-4-10-20-11-16)18-13-24(23-22-18)12-15-7-3-6-14-5-1-2-9-17(14)15/h1-3,5-7,9,13,16,20H,4,8,10-12H2,(H,21,25)/t16-/m0/s1
• InChIKey: WDHQMKNARJPOKB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[(3S)-piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[(3S)-piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[(3S)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88013965
• LogD (pH = 7.4): 0.20022207
• Log P: 2.2955077
• 摩尔折射率: 107.9199 cm^3
• 极化性: 37.96909 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4