2-[1-(5-chloropyridine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 568054
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O/c21-17-5-6-19(22-13-17)20(25)23-11-8-18(9-12-23)24-10-7-15-3-1-2-4-16(15)14-24/h1-6,13,18H,7-12,14H2
• InChIKey: UJKYDERGDCPVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloropyridine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-chloropyridine-2-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-chloro-2-pyridinyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28921503
• LogD (pH = 7.4): 1.3642237
• Log P: 2.8346286
• 摩尔折射率: 100.579 cm^3
• 极化性: 38.465244 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2