N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide

• ChemBase编号: 564507
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O4S/c1-29-22-11-5-9-21(15-22)16-24-23(26)13-12-19-10-6-14-25(17-19)30(27,28)18-20-7-3-2-4-8-20/h2-5,7-9,11,15,19H,6,10,12-14,16-18H2,1H3,(H,24,26)
• InChIKey: DNOBPPQVRYQIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide
• 别名: 3-[1-(benzylsulfonyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.172269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5565348
• LogD (pH = 7.4): 2.5565348
• Log P: 2.5565348
• 摩尔折射率: 117.8724 cm^3
• 极化性: 46.641373 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.93
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7