1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 734797
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O3/c21-20(25)16-9-11-23(12-10-16)13-19(24)22-17-7-4-8-18(17)26-14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2,(H2,21,25)(H,22,24)/t17-,18-/m1/s1
• InChIKey: UYCJJHCUWSPSEH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.311583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7970305
• LogD (pH = 7.4): 0.74593693
• Log P: 0.9984521
• 摩尔折射率: 100.1342 cm^3
• 极化性: 39.287365 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7