1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 448271
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: N1(C(CN(C2CCN(C(=O)c3nccnc3)CC2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C1CCN(CC1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C22H35N5O/c1-17(2)21-16-26(10-3-11-27(21)15-18-4-5-18)19-6-12-25(13-7-19)22(28)20-14-23-8-9-24-20/h8-9,14,17-19,21H,3-7,10-13,15-16H2,1-2H3
• InChIKey: UEKWTWHYUXFSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2041106
• LogD (pH = 7.4): -1.9056439
• Log P: 1.2402767
• 摩尔折射率: 111.967 cm^3
• 极化性: 43.54954 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5