3-[2-(dimethylamino)ethyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 366863
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(nccc2)OC)CC1)CCN(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H35N5O4/c1-30(2)18-19-32-25(34)27(29-26(32)35,14-11-20-8-5-4-6-9-20)21-12-16-31(17-13-21)24(33)22-10-7-15-28-23(22)36-3/h4-10,15,21H,11-14,16-19H2,1-3H3,(H,29,35)
• InChIKey: VJXFZTSPMKTDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.217192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5685622
• LogD (pH = 7.4): 1.1786219
• Log P: 2.325307
• 摩尔折射率: 137.4711 cm^3
• 极化性: 52.666607 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.34
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7