N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 410942
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)C(N1CCCC1)C
• Canonical SMILES: CC(C(=O)N(CC1CCN(CC1)Cc1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-18(24-12-6-7-13-24)21(25)22(2)16-20-10-14-23(15-11-20)17-19-8-4-3-5-9-19/h3-5,8-9,18,20H,6-7,10-17H2,1-2H3
• InChIKey: DRHXULVGEOYPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(pyrrolidin-1-yl)propanamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.395062
• LogD (pH = 7.4): -0.023120508
• Log P: 2.495004
• 摩尔折射率: 104.6049 cm^3
• 极化性: 40.775555 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6