(isoquinolin-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 627925
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c3c(cncc3)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc2c1ccnc2)Cc1ccncc1
• InChI: InChI=1S/C28H37N5/c1-31-15-10-27(11-16-31)33-17-8-24(9-18-33)21-32(20-23-5-12-29-13-6-23)22-26-4-2-3-25-19-30-14-7-28(25)26/h2-7,12-14,19,24,27H,8-11,15-18,20-22H2,1H3
• InChIKey: BPFXLGPVFBAELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (5-isoquinolinylmethyl)[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.738554
• LogD (pH = 7.4): -2.034904
• Log P: 2.7074606
• 摩尔折射率: 137.0699 cm^3
• 极化性: 54.65032 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.67
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7