methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 460439
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H32N4O5/c1-35-24(32)20-9-7-19(8-10-20)17-30-14-11-21(12-15-30)27(23-6-2-3-13-28-23)25(33)31(26(34)29-27)18-22-5-4-16-36-22/h2-3,6-10,13,21-22H,4-5,11-12,14-18H2,1H3,(H,29,34)
• InChIKey: MKGVVCYPJIZJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[2,5-dioxo-1-(oxolan-2-ylmethyl)-4-(pyridin-2-yl)imidazolidin-4-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[2,5-dioxo-4-(2-pyridinyl)-1-(tetrahydro-2-furanylmethyl)-4-imidazolidinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.5876045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0024137099
• LogD (pH = 7.4): 1.7787939
• Log P: 2.587967
• 摩尔折射率: 132.8982 cm^3
• 极化性: 51.69498 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.16
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7