N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 740039
• 分子式: C32H32FN3O2
• 平均质量: 509.6137832
• 单一同位素质量: 509.2478555
• SMILES: N(C(=O)c1ccc(N2CCCCC2)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C32H32FN3O2/c33-29-6-4-5-27(21-29)24-38-31-13-7-25(8-14-31)22-36(23-26-15-17-34-18-16-26)32(37)28-9-11-30(12-10-28)35-19-2-1-3-20-35/h4-18,21H,1-3,19-20,22-24H2
• InChIKey: AGKDXBVHDNPTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-(1-piperidinyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.046318
• LogD (pH = 7.4): 6.1686206
• Log P: 6.170426
• 摩尔折射率: 149.8609 cm^3
• 极化性: 56.50125 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.94
• LOG S: -7.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9