3-(2H-1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide

• ChemBase编号: 499568
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CCN(CC1)C)[C@@H]1C[C@H](NC(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)NC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O4/c1-23-8-10-24(11-9-23)21(26)16-4-5-17(13-16)22-20(25)7-3-15-2-6-18-19(12-15)28-14-27-18/h2,6,12,16-17H,3-5,7-11,13-14H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: KFCFWBAPWLUKBY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclopentyl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{(1R*,3S*)-3-[(4-methyl-1-piperazinyl)carbonyl]cyclopentyl}propanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.02

JChem

• 摩尔折射率: 104.7712 cm^3
• 极化性: 41.078976 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.404178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2847777
• LogD (pH = 7.4): 1.0329964
• Log P: 1.1605052