methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 850833
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1COCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1COCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O2/c1-27(18-21-7-12-26-13-8-21)24(17-20-5-3-2-4-6-20)22-9-14-28(15-10-22)25(29)23-11-16-30-19-23/h2-8,12-13,22-24H,9-11,14-19H2,1H3
• InChIKey: FSZZHTUPVFDRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• 别名: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7989019
• LogD (pH = 7.4): 0.390216
• Log P: 2.6165173
• 摩尔折射率: 120.0176 cm^3
• 极化性: 46.70261 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7