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

• ChemBase编号: 531534
• 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)Cc1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c21-18-2-1-17(13-18)20(26)24-10-5-16(6-11-24)19-23-9-12-25(19)14-15-3-7-22-8-4-15/h3-4,7-9,12,16-18H,1-2,5-6,10-11,13-14,21H2/t17-,18+/m0/s1
• InChIKey: VJKCNGQQQKNHCX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-({4-[1-(pyridin-4-ylmethyl)-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): -3.3570192
• LogD (pH = 7.4): -2.0563502
• Log P: 0.59717065
• 摩尔折射率: 100.7316 cm^3
• 极化性: 39.12979 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