2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 705414
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O/c1-23-10-6-20(7-11-23)24(15-16-4-8-22-9-5-16)21(25)14-19-13-17-2-3-18(19)12-17/h2-5,8-9,17-20H,6-7,10-15H2,1H3/t17-,18+,19+/m1/s1
• InChIKey: ZVSOAPSGKPKFCB-QYZOEREBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3898714
• LogD (pH = 7.4): 0.46925783
• Log P: 1.5565963
• 摩尔折射率: 101.754 cm^3
• 极化性: 39.206207 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5