2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 836267
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc[nH]c1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(16-5-9-20-13-16)21-11-7-18(8-12-21)22-10-6-15-3-1-2-4-17(15)14-22/h1-5,9,13,18,20H,6-8,10-12,14H2
• InChIKey: ONTJFFJQHXDYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1H-pyrrol-3-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 14.708111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0123934
• LogD (pH = 7.4): 0.6195629
• Log P: 2.14229
• 摩尔折射率: 93.0619 cm^3
• 极化性: 35.19126 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.58
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2