(2R,6R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 445866
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C27H38N2O3/c1-4-8-22-12-7-9-20(2)29(22)27(30)25-19-24(31-3)13-14-26(25)32-23-15-17-28(18-16-23)21-10-5-6-11-21/h4,7,9,13-14,19-23H,1,5-6,8,10-12,15-18H2,2-3H3/t20-,22-/m1/s1
• InChIKey: GZHOPMJZHKLMJB-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1053822
• LogD (pH = 7.4): 2.4266067
• Log P: 4.4780087
• 摩尔折射率: 130.8318 cm^3
• 极化性: 50.206425 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.65
• LOG S: -4.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6