N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 449582
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N(C1CCN(CC1)C)(Cc1occc1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O/c1-19-9-6-16(7-10-19)20(14-17-5-3-11-21-17)13-15-4-2-8-18-12-15/h2-5,8,11-12,16H,6-7,9-10,13-14H2,1H3
• InChIKey: FBVKNGYMEFCAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(2-furylmethyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7042341
• LogD (pH = 7.4): -0.23363256
• Log P: 1.508496
• 摩尔折射率: 84.8984 cm^3
• 极化性: 32.946644 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -0.78
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5