3-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 743926
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(OC4CCCC4)cc3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C24H36N2O3/c27-24(26-15-17-28-18-16-26)10-7-20-11-13-25(14-12-20)19-21-5-8-23(9-6-21)29-22-3-1-2-4-22/h5-6,8-9,20,22H,1-4,7,10-19H2
• InChIKey: HBISXGDEQSNVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[4-(cyclopentyloxy)benzyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.052714262
• LogD (pH = 7.4): 1.6585046
• Log P: 3.2398632
• 摩尔折射率: 115.7252 cm^3
• 极化性: 45.389763 Å^3
• 极化表面积: 42.01 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: 3.57
• LOG S: -3.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7