2-cyclopentyl-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 495072
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)CC3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C23H32N2O4/c26-22(16-18-4-1-2-5-18)24-10-8-20(9-11-24)29-21-7-3-6-19(17-21)23(27)25-12-14-28-15-13-25/h3,6-7,17-18,20H,1-2,4-5,8-16H2
• InChIKey: CXVXJHFEFBJKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0063012
• LogD (pH = 7.4): 2.006302
• Log P: 2.006302
• 摩尔折射率: 111.3661 cm^3
• 极化性: 43.02881 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5