(1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 695642
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c3OC(Cc3ccc2)(C)C)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C19H27N5O/c1-19(2)10-14-4-3-5-15(18(14)25-19)12-23-8-6-17(7-9-23)24-13-16(11-20)21-22-24/h3-5,13,17H,6-12,20H2,1-2H3
• InChIKey: CENJOKHJDUIDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5767937
• LogD (pH = 7.4): -0.1442415
• Log P: 1.5581186
• 摩尔折射率: 110.1631 cm^3
• 极化性: 38.215576 Å^3
• 极化表面积: 69.2 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: 1.36
• LOG S: -1.84
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 4