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

• ChemBase编号: 709612
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ccccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c27-22(17-19-5-2-1-3-6-19)24-11-8-21(9-12-24)26-10-4-7-20(18-26)23(28)25-13-15-29-16-14-25/h1-3,5-6,20-21H,4,7-18H2
• InChIKey: AFRMQNVYWQOAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(phenylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4529517
• LogD (pH = 7.4): -1.158659
• Log P: 0.92913693
• 摩尔折射率: 113.3503 cm^3
• 极化性: 44.08409 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.85
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4