methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 364940
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1ccncc1)C)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1ccncc1
• InChI: InChI=1S/C18H23N3/c1-20(12-15-7-9-19-10-8-15)14-18-11-16-5-3-4-6-17(16)13-21(18)2/h3-10,18H,11-14H2,1-2H3
• InChIKey: DNNIDYUUZSBACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70386213
• LogD (pH = 7.4): 1.0251932
• Log P: 2.5397434
• 摩尔折射率: 88.0553 cm^3
• 极化性: 34.21181 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4