N-[(4-chlorophenyl)(phenyl)methyl]-1-[1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 498224
• 分子式: C33H29ClN4O3
• 平均质量: 565.06136
• 单一同位素质量: 564.19281849
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C33H29ClN4O3/c34-25-16-14-23(15-17-25)30(22-8-2-1-3-9-22)36-31(39)24-10-7-19-37(20-24)28-13-6-12-27-29(28)33(41)38(32(27)40)21-26-11-4-5-18-35-26/h1-6,8-9,11-18,24,30H,7,10,19-21H2,(H,36,39)
• InChIKey: HUXKBAXZRFMGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-1-[1,3-dioxo-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-1-[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-1-[1,3-dioxo-2-(2-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.365256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.354775
• LogD (pH = 7.4): 5.3717003
• Log P: 5.371925
• 摩尔折射率: 159.2206 cm^3
• 极化性: 60.217453 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.91
• LOG S: -8.54
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7