(1R,3S)-3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclopentan-1-amine

• ChemBase编号: 558164
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)9-3-10-23-13-8-21-18(23)15-6-11-24(12-7-15)19(25)16-4-5-17(20)14-16/h8,13,15-17H,3-7,9-12,14,20H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WIQSLRXXQMINST-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.9525175
• LogD (pH = 7.4): -4.7228484
• Log P: 0.16897424
• 摩尔折射率: 101.1604 cm^3
• 极化性: 39.328922 Å^3
• 极化表面积: 67.39 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.08
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6