N-[(2-fluorophenyl)methyl]-4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 531610
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(NCC2(N3CCOCC3)CCCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1)NCc1ccccc1F
• InChI: InChI=1S/C29H39FN4O2/c30-27-6-2-1-5-24(27)21-31-28(35)23-7-9-26(10-8-23)33-15-11-25(12-16-33)32-22-29(13-3-4-14-29)34-17-19-36-20-18-34/h1-2,5-10,25,32H,3-4,11-22H2,(H,31,35)
• InChIKey: UEUITZJZAOYYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-[4-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N-(2-fluorobenzyl)-4-[4-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-1-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.570497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22338286
• LogD (pH = 7.4): 0.9459992
• Log P: 3.745154
• 摩尔折射率: 142.8435 cm^3
• 极化性: 54.56423 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8