N-{[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 358212
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(cncc3)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H27N3O2S/c27-29(28,18-19-6-2-1-3-7-19)25-14-20-8-5-13-26(16-20)17-22-10-4-9-21-15-24-12-11-23(21)22/h1-4,6-7,9-12,15,20,25H,5,8,13-14,16-18H2
• InChIKey: KDKXTZWGVDGZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(5-isoquinolinylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.623321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35015455
• LogD (pH = 7.4): 1.4280274
• Log P: 2.59033
• 摩尔折射率: 116.7762 cm^3
• 极化性: 47.39065 Å^3
• 极化表面积: 62.3 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6