N-cyclopropyl-4-methoxy-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 851828
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C(=O)[C@H]2NCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)[C@@H]1CCCN1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N3O4/c1-27-16-6-7-17(20(25)23-14-4-5-14)19(13-16)28-15-8-11-24(12-9-15)21(26)18-3-2-10-22-18/h6-7,13-15,18,22H,2-5,8-12H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: HCNVLWCILXXHFE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-[(1-L-prolylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.335784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6292832
• LogD (pH = 7.4): -1.7806023
• Log P: 0.57768893
• 摩尔折射率: 105.3136 cm^3
• 极化性: 40.870052 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.53
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6