1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 825121
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C(=O)CCN(C(=O)CCC2CCCC2)CC1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCCC1)CCC1CCCC1
• InChI: InChI=1S/C20H35N3O2/c24-19(9-8-18-6-2-3-7-18)22-13-10-20(25)23(17-16-22)15-14-21-11-4-1-5-12-21/h18H,1-17H2
• InChIKey: XIMCCVNLIRNDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(3-cyclopentylpropanoyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0683969
• LogD (pH = 7.4): 0.68944937
• Log P: 1.7720587
• 摩尔折射率: 100.6283 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6