1-{4-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 775995
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-16(24)22-12-9-18(10-13-22)21(25)23-11-3-4-17(14-23)15-27-20-7-5-19(26-2)6-8-20/h5-8,17-18H,3-4,9-15H2,1-2H3
• InChIKey: GXVXHCKXRFIWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.12728
• LogD (pH = 7.4): 1.1272814
• Log P: 1.1272814
• 摩尔折射率: 103.4234 cm^3
• 极化性: 40.27541 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: 2.23
• LOG S: -3.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5