5-{1-[3-(diethylamino)propanoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 411435
• 分子式: C24H45N5O3
• 平均质量: 451.6458
• 单一同位素质量: 451.35224033
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CCN(CC)CC)CC1)CCN(C)C
• Canonical SMILES: CCN(CCC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C)CC
• InChI: InChI=1S/C24H45N5O3/c1-7-27(8-2)14-12-21(30)28-15-10-20(11-16-28)24(13-9-19(3)4)22(31)29(23(32)25-24)18-17-26(5)6/h19-20H,7-18H2,1-6H3,(H,25,32)
• InChIKey: NDLVMAIIQMNWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(diethylamino)propanoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(diethylamino)propanoyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(N,N-diethyl-beta-alanyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.714918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6244965
• LogD (pH = 7.4): -1.7328637
• Log P: 1.6919295
• 摩尔折射率: 128.861 cm^3
• 极化性: 50.158817 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.64
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 7