(1R,6S)-6-{[1-(3-phenylphenyl)piperidin-4-yl]amino}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 747123
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: [C@H]1(C(=O)N)[C@@H](NC2CCN(c3cc(c4ccccc4)ccc3)CC2)CC=CC1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c25-24(28)22-11-4-5-12-23(22)26-20-13-15-27(16-14-20)21-10-6-9-19(17-21)18-7-2-1-3-8-18/h1-10,17,20,22-23,26H,11-16H2,(H2,25,28)/t22-,23+/m1/s1
• InChIKey: DHLADXFVMMUTRY-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-{[1-(3-phenylphenyl)piperidin-4-yl]amino}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-{[1-(3-phenylphenyl)piperidin-4-yl]amino}cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-6-{[1-(3-biphenylyl)-4-piperidinyl]amino}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.422745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1415631
• LogD (pH = 7.4): 0.88089406
• Log P: 3.3813314
• 摩尔折射率: 115.8181 cm^3
• 极化性: 45.62873 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5