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

• ChemBase编号: 383963
• 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)C1OCCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1CCCO1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O2/c1-27(19-21-9-13-26-14-10-21)23(18-20-6-3-2-4-7-20)22-11-15-28(16-12-22)25(29)24-8-5-17-30-24/h2-4,6-7,9-10,13-14,22-24H,5,8,11-12,15-19H2,1H3
• InChIKey: JTBCQDJJIDHKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48761413
• LogD (pH = 7.4): 0.70150363
• Log P: 2.927805
• 摩尔折射率: 119.7616 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: 2.54
• LOG S: -1.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7