N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 461495
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C27H36FN3O2/c1-29-14-11-25(12-15-29)30(2)18-21-6-3-10-26(16-21)33-20-22-7-5-13-31(19-22)27(32)23-8-4-9-24(28)17-23/h3-4,6,8-10,16-17,22,25H,5,7,11-15,18-20H2,1-2H3
• InChIKey: MZJVCVNEMOHZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine
• 别名: N-(3-{[1-(3-fluorobenzoyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4678482
• LogD (pH = 7.4): 1.0307639
• Log P: 3.5365117
• 摩尔折射率: 131.8434 cm^3
• 极化性: 50.45371 Å^3
• 极化表面积: 36.02 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: 3.28
• LOG S: -3.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7