N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

• ChemBase编号: 526992
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1cc2c(cc1)CNCC2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)CCNC2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-25-12-7-21(8-13-25)26(16-17-4-9-23-10-5-17)22(27)19-2-3-20-15-24-11-6-18(20)14-19/h2-5,9-10,14,21,24H,6-8,11-13,15-16H2,1H3
• InChIKey: NKRXVTFGMMVCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1,2,3,4-tetrahydro-6-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.618236
• LogD (pH = 7.4): -1.3818909
• Log P: 1.4030824
• 摩尔折射率: 109.3942 cm^3
• 极化性: 41.788784 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.99
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4