2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

• ChemBase编号: 844934
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-19-9-10-21(24-17-19)23(18-25-13-5-6-14-25)11-15-26(16-12-23)22(27)20-7-3-2-4-8-20/h2-4,7-10,17H,5-6,11-16,18H2,1H3
• InChIKey: LCTZDSGYDQHGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• IUPAC传统名: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine
• 别名: 2-[1-benzoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.068444
• LogD (pH = 7.4): 1.5608993
• Log P: 3.3578467
• 摩尔折射率: 109.7453 cm^3
• 极化性: 42.11802 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4