(1R,6S)-6-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 325370
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@H]1(C(=O)N)[C@@H](NC2CCN(c3cc(c4occc4)ccc3)CC2)CC=CC1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H27N3O2/c23-22(26)19-7-1-2-8-20(19)24-17-10-12-25(13-11-17)18-6-3-5-16(15-18)21-9-4-14-27-21/h1-6,9,14-15,17,19-20,24H,7-8,10-13H2,(H2,23,26)/t19-,20+/m1/s1
• InChIKey: ZHBSRAYBTLNFOX-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-6-({1-[3-(2-furyl)phenyl]-4-piperidinyl}amino)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.376757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7844819
• LogD (pH = 7.4): -0.058678962
• Log P: 2.4415781
• 摩尔折射率: 108.209 cm^3
• 极化性: 42.437717 Å^3
• 极化表面积: 71.5 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.53
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5