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

• ChemBase编号: 850427
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N(Cc1ccncc1)(CC1CCN(CC1)CCOC)CC(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C19H33N3O/c1-17(2)14-22(15-18-4-8-20-9-5-18)16-19-6-10-21(11-7-19)12-13-23-3/h4-5,8-9,17,19H,6-7,10-16H2,1-3H3
• InChIKey: HMSZZBGPWLDEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.330272
• LogD (pH = 7.4): -1.9946766
• Log P: 2.3817048
• 摩尔折射率: 97.5006 cm^3
• 极化性: 38.24649 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -0.75
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7