1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 426013
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H35N5O3/c30-22-4-1-12-27(22)13-3-15-29-19-21(5-6-23(29)31)24(32)28-14-2-11-26(16-17-28)18-20-7-9-25-10-8-20/h7-10,21H,1-6,11-19H2
• InChIKey: CUVJRNYNJFGHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9097145
• LogD (pH = 7.4): -1.283343
• Log P: -0.9459215
• 摩尔折射率: 122.8793 cm^3
• 极化性: 47.398224 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: 0.65
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7