1-(pyridin-4-ylmethyl)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane

• ChemBase编号: 585796
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCC(N2CCN(Cc3ccncc3)CCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c28-22(21-4-1-2-9-24-21)27-14-7-20(8-15-27)26-13-3-12-25(16-17-26)18-19-5-10-23-11-6-19/h1-2,4-6,9-11,20H,3,7-8,12-18H2
• InChIKey: PZSMTHKFFNFEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane
• 别名: 1-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5831842
• LogD (pH = 7.4): -1.0668255
• Log P: 0.8801023
• 摩尔折射率: 111.2232 cm^3
• 极化性: 42.81525 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4