N-(oxolan-2-ylmethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 431331
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(Cc2cc(Oc3ccccc3)ccc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c29-26(27-19-25-10-5-17-30-25)12-11-21-13-15-28(16-14-21)20-22-6-4-9-24(18-22)31-23-7-2-1-3-8-23/h1-4,6-9,18,21,25H,5,10-17,19-20H2,(H,27,29)
• InChIKey: XJSHTFSSKRCCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-[1-(3-phenoxybenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.7875805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84143126
• LogD (pH = 7.4): 2.500437
• Log P: 3.956533
• 摩尔折射率: 123.3731 cm^3
• 极化性: 48.411705 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.86
• LOG S: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9