N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine

• ChemBase编号: 721312
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1CC(Nc2ccccc2)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H31N3O/c25-20(21(12-4-5-13-21)24-15-6-7-16-24)23-14-8-11-19(17-23)22-18-9-2-1-3-10-18/h1-3,9-10,19,22H,4-8,11-17H2
• InChIKey: SYNGXBRYMRBAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• IUPAC传统名: N-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-3-amine
• 别名: N-phenyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17017597
• LogD (pH = 7.4): 1.4527974
• Log P: 3.0372722
• 摩尔折射率: 103.1763 cm^3
• 极化性: 39.650352 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -3.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4