[1-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 618371
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1nc(cn1CC1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)CN
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C20H29N5O/c1-26-20-10-17-4-2-3-16(17)9-18(20)13-24-7-5-15(6-8-24)12-25-14-19(11-21)22-23-25/h9-10,14-15H,2-8,11-13,21H2,1H3
• InChIKey: BQDPOIVFYFNJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1591885
• LogD (pH = 7.4): 0.2517859
• Log P: 2.2893646
• 摩尔折射率: 115.4957 cm^3
• 极化性: 39.980316 Å^3
• 极化表面积: 69.2 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: 1.82
• LOG S: -2.34
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 6