[(2-phenoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 603717
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(c(CNCc2ccncc2)cccn1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ncccc1CNCc1ccncc1
• InChI: InChI=1S/C18H17N3O/c1-2-6-17(7-3-1)22-18-16(5-4-10-21-18)14-20-13-15-8-11-19-12-9-15/h1-12,20H,13-14H2
• InChIKey: WIPUCVLJYMKWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-phenoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-phenoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(2-phenoxy-3-pyridinyl)-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45522034
• LogD (pH = 7.4): 2.190023
• Log P: 2.9154677
• 摩尔折射率: 86.1591 cm^3
• 极化性: 33.683144 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6