N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 412231
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H35N3O3/c1-31(28(33)24-6-4-12-30-19-24)27(18-20-5-3-7-25(16-20)35-2)22-10-13-32(14-11-22)29(34)26-17-21-8-9-23(26)15-21/h3-9,12,16,19,21-23,26-27H,10-11,13-15,17-18H2,1-2H3/t21-,23+,26-,27?/m1/s1
• InChIKey: CNJOKFCVGADATG-QIIUKACISA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0954752
• LogD (pH = 7.4): 3.1003587
• Log P: 3.1004214
• 摩尔折射率: 137.827 cm^3
• 极化性: 52.619896 Å^3
• 极化表面积: 62.74 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: 1.88
• LOG S: -3.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6