1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 606889
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H36N4O2/c29-23-11-17-27(18-12-25-23)24(30)21-7-4-13-28(19-21)22-9-15-26(16-10-22)14-8-20-5-2-1-3-6-20/h1-3,5-6,21-22H,4,7-19H2,(H,25,29)
• InChIKey: CXZCUUORTAGNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.507881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.371456
• LogD (pH = 7.4): -1.963669
• Log P: 1.0597421
• 摩尔折射率: 120.1842 cm^3
• 极化性: 46.684242 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5