1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 751479
• 分子式: C21H29ClN6O
• 平均质量: 416.94756
• 单一同位素质量: 416.20913726
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(CC1)c(Cl)ccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H29ClN6O/c1-16-7-11-26(12-8-16)15-20-23-24-25-28(20)10-3-6-21(29)27-13-9-18-17(14-27)4-2-5-19(18)22/h2,4-5,16H,3,6-15H2,1H3
• InChIKey: FBGSWGKAHNGITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 5-chloro-2-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.081233
• LogD (pH = 7.4): 2.3921013
• Log P: 2.5171332
• 摩尔折射率: 127.9765 cm^3
• 极化性: 43.923492 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6