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

• ChemBase编号: 723706
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1)Cc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c21-17-5-4-16(13-17)20(26)24-10-6-15(7-11-24)19-23-9-12-25(19)14-18-3-1-2-8-22-18/h1-3,8-9,12,15-17H,4-7,10-11,13-14,21H2/t16-,17+/m0/s1
• InChIKey: ATVRYTLJCBHGOZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1000223
• LogD (pH = 7.4): -1.9704922
• Log P: 0.6786426
• 摩尔折射率: 100.2094 cm^3
• 极化性: 39.1323 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.75
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4