N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 384623
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H27N5O2/c26-20(21-14-17-9-8-16-6-2-3-7-19(16)27-17)18-15-25(23-22-18)13-12-24-10-4-1-5-11-24/h2-3,6-7,15,17H,1,4-5,8-14H2,(H,21,26)/t17-/m1/s1
• InChIKey: YKRROHXQGLUBCS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6967325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4062498
• LogD (pH = 7.4): 1.3279109
• Log P: 2.537681
• 摩尔折射率: 115.2156 cm^3
• 极化性: 39.553467 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6