N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 608793
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O3S/c1-25(17-14-22-11-5-6-15-24-22)23(27)13-12-20-10-7-16-26(18-20)30(28,29)19-21-8-3-2-4-9-21/h2-6,8-9,11,15,20H,7,10,12-14,16-19H2,1H3
• InChIKey: XFCAYXOLQUVSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(benzylsulfonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9947208
• LogD (pH = 7.4): 2.0381098
• Log P: 2.0386944
• 摩尔折射率: 118.3262 cm^3
• 极化性: 46.908386 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 2.01
• LOG S: -4.44
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8