1-methanesulfonyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 493514
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: S(=O)(=O)(N1CCC(N(CC2N(Cc3c(C2)cccc3)C)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)S(=O)(=O)C)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H29N3O2S/c1-19-13-16-7-5-4-6-15(16)12-18(19)14-20(2)17-8-10-21(11-9-17)24(3,22)23/h4-7,17-18H,8-14H2,1-3H3
• InChIKey: HZKLSTPBDODZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]piperidin-4-amine
• 别名: N-methyl-1-(methylsulfonyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7464612
• LogD (pH = 7.4): -1.5478537
• Log P: 0.78168195
• 摩尔折射率: 98.9229 cm^3
• 极化性: 39.248688 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3