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

• ChemBase编号: 610816
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3(N4CCOCC4)CCCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C30H42N4O2/c1-23-5-10-28(24(2)21-23)29(35)32-26-6-8-27(9-7-26)33-15-11-25(12-16-33)31-22-30(13-3-4-14-30)34-17-19-36-20-18-34/h5-10,21,25,31H,3-4,11-20,22H2,1-2H3,(H,32,35)
• InChIKey: VZMLUJKYOXCYMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3952513
• LogD (pH = 7.4): 2.1231682
• Log P: 4.92239
• 摩尔折射率: 149.6553 cm^3
• 极化性: 56.80202 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 4.67
• LOG S: -5.46
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7