N,N-diethyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 634934
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccc(cc1)CN1CCCCC1)CC
• InChI: InChI=1S/C21H33N3O/c1-3-23(4-2)20-12-15-24(17-20)21(25)19-10-8-18(9-11-19)16-22-13-6-5-7-14-22/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: MWARWUZIUDOAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[4-(piperidin-1-ylmethyl)benzoyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[4-(1-piperidinylmethyl)benzoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7732027
• LogD (pH = 7.4): -0.7654494
• Log P: 2.7434635
• 摩尔折射率: 105.6974 cm^3
• 极化性: 40.549675 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: 1.68
• LOG S: -3.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6