4-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-yl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 496464
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCN(C=O)CCC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=CN1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H34N4O2/c32-21-28-13-3-14-29(19-18-28)26-11-16-30(17-12-26)25-8-6-23(7-9-25)27(33)31-15-10-22-4-1-2-5-24(22)20-31/h1-2,4-9,21,26H,3,10-20H2
• InChIKey: SXKXLCIVLFKRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-yl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-4-piperidinyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78333396
• LogD (pH = 7.4): 0.91637045
• Log P: 2.255725
• 摩尔折射率: 133.4279 cm^3
• 极化性: 50.21949 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3