benzyl 4-[(3-hydroxypiperidin-3-yl)methyl]-1,4-diazepane-1-carboxylate

• ChemBase编号: 623147
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN(CC2(O)CNCCC2)CCC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CC1(O)CCCNC1)OCc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c23-18(25-14-17-6-2-1-3-7-17)22-11-5-10-21(12-13-22)16-19(24)8-4-9-20-15-19/h1-3,6-7,20,24H,4-5,8-16H2
• InChIKey: OGYWZQUJJRSHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(3-hydroxypiperidin-3-yl)methyl]-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-[(3-hydroxypiperidin-3-yl)methyl]-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(3-hydroxypiperidin-3-yl)methyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.050437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6811945
• LogD (pH = 7.4): -1.5133809
• Log P: 1.0027353
• 摩尔折射率: 97.5285 cm^3
• 极化性: 38.380703 Å^3
• 极化表面积: 65.04 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: 1.63
• LOG S: -2.12
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5