1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 441357
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O2/c27-22(20-6-12-25(13-7-20)18-21-3-1-16-28-21)26-11-2-10-24(14-15-26)17-19-4-8-23-9-5-19/h1,3-5,8-9,16,20H,2,6-7,10-15,17-18H2
• InChIKey: URSYLTKKFKULRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

Provided by Chembridge

• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.7

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.530693
• LogD (pH = 7.4): -0.13054623
• Log P: 1.1022894
• 摩尔折射率: 110.3603 cm^3
• 极化性: 42.625515 Å^3
• 极化表面积: 52.82 Å^2