(1R,3R)-N1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine

• ChemBase编号: 378640
• 分子式: C17H26ClN3
• 平均质量: 307.86144
• 单一同位素质量: 307.18152553
• SMILES: N1(c2cc(c(cc2)C)Cl)CCC(N[C@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H26ClN3/c1-12-2-5-16(11-17(12)18)21-8-6-14(7-9-21)20-15-4-3-13(19)10-15/h2,5,11,13-15,20H,3-4,6-10,19H2,1H3/t13-,15-/m1/s1
• InChIKey: QYCAPRRXWZLWSU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]cyclopentane-1,3-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3288221
• LogD (pH = 7.4): -1.5576205
• Log P: 2.6308215
• 摩尔折射率: 90.1856 cm^3
• 极化性: 35.108482 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3