N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 328897
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O/c1-25-16-19-10-6-5-9-18(19)15-22(25)23(27)26(21-12-3-2-4-13-21)17-20-11-7-8-14-24-20/h5-11,14,21-22H,2-4,12-13,15-17H2,1H3
• InChIKey: LMOUBKACUBHSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-cyclohexyl-2-methyl-N-(2-pyridinylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.167713
• LogD (pH = 7.4): 3.531183
• Log P: 3.6724234
• 摩尔折射率: 108.3035 cm^3
• 极化性: 42.41301 Å^3
• 极化表面积: 36.44 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: 3.32
• LOG S: -3.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4