N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 470877
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N(C(=O)C1COCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCOC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O2/c1-20-5-2-3-7-23(20)18-27-12-8-21(9-13-27)16-28(17-22-6-4-11-26-15-22)25(29)24-10-14-30-19-24/h2-7,11,15,21,24H,8-10,12-14,16-19H2,1H3
• InChIKey: FVSRMBXBXSGPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.583218
• LogD (pH = 7.4): 0.97230023
• Log P: 2.7815104
• 摩尔折射率: 120.6336 cm^3
• 极化性: 46.700157 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: 2.68
• LOG S: -2.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7