2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 612217
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(C(=O)NC2CCN(Cc3cnccc3)CC2)Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-25-16-19-7-3-2-6-18(19)13-21(25)22(27)24-20-8-11-26(12-9-20)15-17-5-4-10-23-14-17/h2-7,10,14,20-21H,8-9,11-13,15-16H2,1H3,(H,24,27)
• InChIKey: IIHBSNRBOFVAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.316359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3344743
• LogD (pH = 7.4): 0.7870921
• Log P: 1.594811
• 摩尔折射率: 108.3659 cm^3
• 极化性: 42.09091 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: 1.15
• LOG S: -1.54
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4