N-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 708115
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1(C(=O)CCNC(=O)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C14H27N3O3/c1-11(19)15-5-4-14(20)17-8-12(7-16(2)3)6-13(9-17)10-18/h12-13,18H,4-10H2,1-3H3,(H,15,19)/t12-,13+/m1/s1
• InChIKey: IOGGWZSBTWSMIQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.335746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.336505
• LogD (pH = 7.4): -4.048284
• Log P: -1.9523921
• 摩尔折射率: 78.234 cm^3
• 极化性: 30.376091 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -1.88
• LOG S: -0.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6