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

• ChemBase编号: 697265
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H31N3O2/c1-26-17-4-2-3-16(11-17)23-21(25)6-5-15-7-9-24(10-8-15)14-20-18-12-22-13-19(18)20/h2-4,11,15,18-20,22H,5-10,12-14H2,1H3,(H,23,25)/t18-,19+,20+
• InChIKey: AUCGQNQUUARJMS-PMOLBWCYSA-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-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.786307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.036752
• LogD (pH = 7.4): -3.9439576
• Log P: 1.6545223
• 摩尔折射率: 105.2 cm^3
• 极化性: 40.692932 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7