3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase编号: 735194
• 分子式: C20H27ClFN3O
• 平均质量: 379.8992832
• 单一同位素质量: 379.1826684
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H27ClFN3O/c21-18-9-14(2-3-19(18)22)24-20(26)4-1-13-5-7-25(8-6-13)12-17-15-10-23-11-16(15)17/h2-3,9,13,15-17,23H,1,4-8,10-12H2,(H,24,26)/t15-,16+,17+
• InChIKey: LGDULROCRPUNKS-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide
• 别名: 3-{1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.1349745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1323347
• LogD (pH = 7.4): -3.0395443
• Log P: 2.5589402
• 摩尔折射率: 103.758 cm^3
• 极化性: 39.738987 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.64
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6