3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 557070
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H31N3O2/c27-23(25-16-21-5-2-14-28-21)7-6-18-9-12-26(13-10-18)17-20-4-1-3-19-15-24-11-8-22(19)20/h1,3-4,8,11,15,18,21H,2,5-7,9-10,12-14,16-17H2,(H,25,27)
• InChIKey: VXXFFWUSXGBWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(5-isoquinolinylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.92243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1947284
• LogD (pH = 7.4): 0.112919174
• Log P: 2.2280502
• 摩尔折射率: 111.4256 cm^3
• 极化性: 44.708454 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7