N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 547275
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3OCOc3ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H26N2O4S/c24-28(25,15-17-6-2-1-3-7-17)22-12-18-8-5-11-23(13-18)14-19-9-4-10-20-21(19)27-16-26-20/h1-4,6-7,9-10,18,22H,5,8,11-16H2
• InChIKey: XVQSAEXQYYFJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.614528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46114114
• LogD (pH = 7.4): 2.093467
• Log P: 2.441759
• 摩尔折射率: 108.2498 cm^3
• 极化性: 43.223392 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.28
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6