(2-methylpropyl)({[1-(propan-2-yl)piperidin-4-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 554996
• 分子式: C19H33N3
• 平均质量: 303.48542
• 单一同位素质量: 303.26744807
• SMILES: N1(CCC(CN(Cc2ncccc2)CC(C)C)CC1)C(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H33N3/c1-16(2)13-21(15-19-7-5-6-10-20-19)14-18-8-11-22(12-9-18)17(3)4/h5-7,10,16-18H,8-9,11-15H2,1-4H3
• InChIKey: GBWLVUKOHMINJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)({[1-(propan-2-yl)piperidin-4-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1-isopropylpiperidin-4-yl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1761513
• LogD (pH = 7.4): -0.4399293
• Log P: 3.283535
• 摩尔折射率: 95.1023 cm^3
• 极化性: 37.588562 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.91
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7