N-[(3S)-2-oxoazepan-3-yl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide

• ChemBase编号: 597824
• 分子式: C27H37N7O2
• 平均质量: 491.62838
• 单一同位素质量: 491.30087346
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)N[C@@H]5C(=O)NCCCC5)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H37N7O2/c35-25(31-24-5-1-2-12-28-26(24)36)21-6-8-22(9-7-21)33-17-10-23(11-18-33)32-15-4-16-34(20-19-32)27-29-13-3-14-30-27/h3,6-9,13-14,23-24H,1-2,4-5,10-12,15-20H2,(H,28,36)(H,31,35)/t24-/m0/s1
• InChIKey: BFVDKUAWJUPURR-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.877484
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4674155
• LogD (pH = 7.4): 0.1609953
• Log P: 1.6929265
• 摩尔折射率: 142.6279 cm^3
• 极化性: 53.2652 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.13
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5