N-benzyl-1-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase编号: 539769
• 分子式: C23H27N3
• 平均质量: 345.48058
• 单一同位素质量: 345.22049788
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccc2c1ccnc2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3/c1-25(16-19-7-3-2-4-8-19)22-11-6-14-26(18-22)17-21-10-5-9-20-15-24-13-12-23(20)21/h2-5,7-10,12-13,15,22H,6,11,14,16-18H2,1H3
• InChIKey: PIDHTEURRBDIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(isoquinolin-5-ylmethyl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-(5-isoquinolinylmethyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.007617884
• LogD (pH = 7.4): 1.6151512
• Log P: 3.8951292
• 摩尔折射率: 108.7369 cm^3
• 极化性: 43.7509 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -2.06
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5