(1-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 338525
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H23N5O2/c1-13-8-16-9-15(2-3-18(16)26-13)19(25)23-6-4-14(5-7-23)11-24-12-17(10-20)21-22-24/h2-3,8-9,12,14H,4-7,10-11,20H2,1H3
• InChIKey: FSVNATFCOCNFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(2-methyl-1-benzofuran-5-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4109073
• LogD (pH = 7.4): 0.2541755
• Log P: 1.1546308
• 摩尔折射率: 110.4712 cm^3
• 极化性: 38.43094 Å^3
• 极化表面积: 90.18 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.27
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4