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

• ChemBase编号: 781809
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1CCOCC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H35N3O2/c1-28(20-22-8-5-13-27-19-22)25(18-21-6-3-2-4-7-21)23-9-14-29(15-10-23)26(30)24-11-16-31-17-12-24/h2-8,13,19,23-25H,9-12,14-18,20H2,1H3
• InChIKey: SDTNEPCCBGXYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4842878
• LogD (pH = 7.4): 0.79101926
• Log P: 2.9051785
• 摩尔折射率: 124.7726 cm^3
• 极化性: 48.546898 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: 1.26
• LOG S: -2.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7