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

• ChemBase编号: 502224
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(NC(=O)C2N(Cc3c(C2)cccc3)C)CC1)N1CCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-23-15-17-7-3-2-6-16(17)14-19(23)20(26)22-18-8-12-25(13-9-18)21(27)24-10-4-5-11-24/h2-3,6-7,18-19H,4-5,8-15H2,1H3,(H,22,26)
• InChIKey: XVKKTSDATIRYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6741335
• LogD (pH = 7.4): 0.68919206
• Log P: 0.83450866
• 摩尔折射率: 106.1925 cm^3
• 极化性: 40.840218 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2