2-chloro-N-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzamide

• ChemBase编号: 862618
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: c1(C(=O)NCCNCC2(CCNC2)O)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNCC1(O)CNCC1
• InChI: InChI=1S/C14H20ClN3O2/c15-12-4-2-1-3-11(12)13(19)18-8-7-17-10-14(20)5-6-16-9-14/h1-4,16-17,20H,5-10H2,(H,18,19)
• InChIKey: BHQLQEKIVUCZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzamide
• 别名: 2-chloro-N-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.457955
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.307824
• LogD (pH = 7.4): -3.3277955
• Log P: 0.10466859
• 摩尔折射率: 79.0352 cm^3
• 极化性: 30.897865 Å^3
• 极化表面积: 73.39 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: 4
• 质子供体: 4
• Log P: -0.48
• LOG S: -2.27
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6