2-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 705794
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(cnc2cc(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)cn1)C
• Canonical SMILES: O=C(c1cnc2c(c1)ncn2C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-15-24-20-12-18(13-23-21(20)25)22(28)26-10-7-19(8-11-26)27-9-6-16-4-2-3-5-17(16)14-27/h2-5,12-13,15,19H,6-11,14H2,1H3
• InChIKey: SHFNUKBOUHJVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4275416
• LogD (pH = 7.4): 0.20880482
• Log P: 1.7221298
• 摩尔折射率: 109.906 cm^3
• 极化性: 42.00571 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2